N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-n-[(z)-5-hydroxy-3-(prop-2-enyldisulfanyl)pent-2-en-2-yl]formamide (CED0249678)

Record Information

Version

1.0

Creation Date

2026-08-28 14:42:25 UTC

Update Date

2026-08-28 14:42:25 UTC

SynCED ID

CED0249678

Secondary Accession Numbers

CHEM294218

Identification

Common Name

N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-n-[(z)-5-hydroxy-3-(prop-2-enyldisulfanyl)pent-2-en-2-yl]formamide

Class

Small Molecule

Description

N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-n-[(z)-5-hydroxy-3-(prop-2-enyldisulfanyl)pent-2-en-2-yl]formamide belongs to the pyrimidines and pyrimidine derivatives, a subclass of diazines within the organic compounds. This organic compound has the chemical formula C15H22N4O2S2 and an average molecular weight of 354.50 g/mol. It is classified as an organoheterocyclic compound. The substance has been found in or released from two recorded sources related to food, food processing, and cookware, specifically in the preparation of vinegar and the preparation of wine or sparkling wine.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₅H₂₂N₄O₂S₂

Average Molecular Mass

Not Available

Monoisotopic Mass

354.118 g/mol

CAS Registry Number

554-44-9

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCO)SSCC=C)C

InChI Identifier

InChI=1S/C15H22N4O2S2/c1-4-7-22-23-14(5-6-20)11(2)19(10-21)9-13-8-17-12(3)18-15(13)16/h4,8,10,20H,1,5-7,9H2,2-3H3,(H2,16,17,18)/b14-11-

InChI Key

WNCAVNGLACHSRZ-KAMYIIQDSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
1440.0 Log mg/kg [810:2600]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000544	Fermentation Processes For Beer?Fermentation processes for beer involve the conversion of sugars into alcohol and carbon dioxide by yeast.	Food, food processing & cookware	PubChem
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	PubChem
CEDs000548	Preparation Of Vinegar?Vinegar is produced through the fermentation of ethanol by acetic acid bacteria, resulting in a solution that typically contains 4-8% acetic acid.	Food, food processing & cookware	PubChem
CEDs000549	Preparation Of Wine Or Sparkling Wine?The preparation of wine or sparkling wine involves various stages, including fermentation, aging, and bottling, which can introduce potential sources of synthetic chemical contamination.	Food, food processing & cookware	PubChem
CEDs000561	Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.	Household cleaning & consumer products	PubChem
CEDs000563	Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.	Household cleaning & consumer products	PubChem
CEDs000606	Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.	Agriculture & land management	PubChem
CEDs000609	Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.	Personal care & cosmetics	PubChem
CEDs000610	Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.	Personal care & cosmetics	PubChem
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	PubChem
CEDs000678	Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.	Agriculture & land management	PubChem
CEDs000679	Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.	Agriculture & land management	PubChem
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Thiamine transporter ThiT	A2RI47	Lactococcus lactis subsp. cremoris (strain MG1363)	Predicted (SEA)	Prediction Confidence Score 0.338 Applicability Domain 0.343 Statistical Significance 3.00e-05 Supporting Reference Compounds 2 E-value 0.233548
Click to view 3D structure	Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial	P29804	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.295 Applicability Domain 0.343 Statistical Significance 6.00e-05 Supporting Reference Compounds 2 E-value 0.467095
Click to view 3D structure	Pyruvate decarboxylase	P06672	Zymomonas mobilis subsp. mobilis (strain ATCC 31821 / ZM4 / CP4)	Predicted (SEA)	Prediction Confidence Score 0.256 Applicability Domain 0.256 Low confidence Statistical Significance 1.50e-04 Supporting Reference Compounds 1 E-value 1.16774
Click to view 3D structure	1-deoxy-D-xylulose-5-phosphate synthase	Q9RUB5	Deinococcus radiodurans (strain ATCC 13939 / DSM 20539 / JCM 16871 /LMG 4051 / NBRC 15346 / NCIMB 9279 / R1 / VKM B-1422)	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.25 Low confidence Statistical Significance 7.00e-05 Supporting Reference Compounds 1 E-value 0.544945
Click to view 3D structure	Dihydrofolate reductase	P0ABQ4	Escherichia coli (strain K12)	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.257 Low confidence Statistical Significance 0.0166 Supporting Reference Compounds 92 E-value 129.23
Click to view 3D structure	Dihydrofolate reductase	Q59487	Lactococcus lactis subsp. lactis (strain IL1403) (Streptococcuslactis)	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.257 Low confidence Statistical Significance 0.0017 Supporting Reference Compounds 10 E-value 13.3901
Click to view 3D structure	Dihydrofolate reductase	Q920D2	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.257 Low confidence Statistical Significance 0.0323 Supporting Reference Compounds 82 E-value 251.142
Click to view 3D structure	Dihydrofolate reductase	P00374	Humans	Predicted (SEA)	Prediction Confidence Score 0.218 Applicability Domain 0.25 Low confidence Statistical Significance 0.0979 Supporting Reference Compounds 156 E-value 762.3
Click to view 3D structure	Dihydrofolate reductase	P04174	Neisseria gonorrhoeae	Predicted (SEA)	Prediction Confidence Score 0.212 Applicability Domain 0.224 Low confidence Statistical Significance 0.0058 Supporting Reference Compounds 12 E-value 45.1525
Click to view 3D structure	Bifunctional dihydrofolate reductase-thymidylate synthase	Q27713	Plasmodium berghei str. ANKA	Predicted (SEA)	Prediction Confidence Score 0.211 Applicability Domain 0.217 Low confidence Statistical Significance 0.0072 Supporting Reference Compounds 14 E-value 56.2071
Click to view 3D structure	Dihydrofolate reductase	P00381	Lactobacillus casei	Predicted (SEA)	Prediction Confidence Score 0.204 Applicability Domain 0.217 Low confidence Statistical Significance 0.0753 Supporting Reference Compounds 60 E-value 586.438
Click to view 3D structure	Bifunctional dihydrofolate reductase-thymidylate synthase	Q07422	Toxoplasma gondii	Predicted (SEA)	Prediction Confidence Score 0.203 Applicability Domain 0.207 Low confidence Statistical Significance 0.109 Supporting Reference Compounds 89 E-value 848.712
Click to view 3D structure	Dihydrofolate reductase	Q8Z9J9	Salmonella enterica subsp. enterica serovar Typhi	Predicted (SEA)	Prediction Confidence Score 0.201 Applicability Domain 0.217 Low confidence Statistical Significance 0.0266 Supporting Reference Compounds 13 E-value 206.923
Click to view 3D structure	Dihydrofolate reductase	P16184	Pneumocystis carinii	Predicted (SEA)	Prediction Confidence Score 0.201 Applicability Domain 0.207 Low confidence Statistical Significance 0.0882 Supporting Reference Compounds 62 E-value 686.786
Click to view 3D structure	Dihydrofolate reductase	O30463	Mycobacterium avium	Predicted (SEA)	Prediction Confidence Score 0.2 Applicability Domain 0.207 Low confidence Statistical Significance 0.0464 Supporting Reference Compounds 23 E-value 361.532
Click to view 3D structure	Dihydrofolate reductase	P0ABQ4	Escherichia coli (strain K12)	Predicted (SEA)	Prediction Confidence Score 0.2 Applicability Domain 0.207 Low confidence Statistical Significance 0.0213 Supporting Reference Compounds 11 E-value 165.741
Click to view 3D structure	Dihydrofolate reductase	P0A017	Staphylococcus aureus	Predicted (SEA)	Prediction Confidence Score 0.199 Applicability Domain 0.234 Low confidence Statistical Significance 0.0288 Supporting Reference Compounds 24 E-value 223.894
Click to view 3D structure	Thiamine transporter 1	O60779	Humans	Predicted (SEA)	Prediction Confidence Score 0.192 Applicability Domain 0.192 Low confidence Statistical Significance 0.0027 Supporting Reference Compounds 1 E-value 21.4085
Click to view 3D structure	Dihydrofolate reductase type 1	P00382	Escherichia coli	Predicted (SEA)	Prediction Confidence Score 0.192 Applicability Domain 0.194 Low confidence Statistical Significance 0.0145 Supporting Reference Compounds 10 E-value 112.804
Click to view 3D structure	Dihydrofolate reductase	P00378	Gallus gallus	Predicted (SEA)	Prediction Confidence Score 0.189 Applicability Domain 0.217 Low confidence Statistical Significance 0.0528 Supporting Reference Compounds 33 E-value 411.433
Click to view 3D structure	Bifunctional dihydrofolate reductase-thymidylate synthase	P13922	Plasmodium falciparum (isolate K1 / Thailand)	Predicted (SEA)	Prediction Confidence Score 0.186 Applicability Domain 0.194 Low confidence Statistical Significance 0.0925 Supporting Reference Compounds 26 E-value 720.027
Click to view 3D structure	RAC-alpha serine/threonine-protein kinase	P31749	Humans	Predicted (SEA)	Prediction Confidence Score 0.184 Applicability Domain 0.208 Low confidence Statistical Significance 0.9337 Supporting Reference Compounds 797 E-value 7268.78
Click to view 3D structure	Tyrosine-protein kinase Fyn	P06241	Humans	Predicted (SEA)	Prediction Confidence Score 0.182 Applicability Domain 0.208 Low confidence Statistical Significance 0.9309 Supporting Reference Compounds 707 E-value 7247.3
Click to view 3D structure	Cyclin-dependent kinase 2	P24941	Humans	Predicted (SEA)	Prediction Confidence Score 0.181 Applicability Domain 0.208 Low confidence Statistical Significance 0.9455 Supporting Reference Compounds 1029 E-value 7360.33
Click to view 3D structure	Protein kinase C delta type	Q05655	Humans	Predicted (SEA)	Prediction Confidence Score 0.181 Applicability Domain 0.208 Low confidence Statistical Significance 0.9268 Supporting Reference Compounds 681 E-value 7215.46