(4,6-dimethoxypyrimidin-2-yl)carbamoyl-[[3-(2,2,2-trifluoroethoxy)-2-pyridyl]sulfonyl]azanide (CED0124516)

Record Information

Version

1.0

Creation Date

2016-06-03 13:29:18 UTC

Update Date

2026-08-19 05:13:50 UTC

Accession Number

CHEM045599

Identification

Common Name

(4,6-dimethoxypyrimidin-2-yl)carbamoyl-[[3-(2,2,2-trifluoroethoxy)-2-pyridyl]sulfonyl]azanide

Class

Small Molecule

Description

(4,6-dimethoxypyrimidin-2-yl)carbamoyl-[[3-(2,2,2-trifluoroethoxy)-2-pyridyl]sulfonyl]azanide belongs to the sulfonylureas, a subclass of organonitrogen compounds within the organic compounds. This organic nitrogen compound has the chemical formula C14H14F3N5O6S and an average molecular weight of 437.35 g/mol. It has been identified in or released from one recorded source: Building & Construction (Floors).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Trifloxysulphuron	Generator
N-((4,6-Dimethoxy-2-pyrimidinyl)carbamoyl)-3-(2,2,2-trifluoroethoy)pyridin-2-sulfonamide sodium salt	MeSH
N'-(4,6-dimethoxypyrimidin-2-yl)-N-{[3-(2,2,2-trifluoroethoxy)pyridin-2-yl]sulfonyl}carbamimidate	Generator
N'-(4,6-dimethoxypyrimidin-2-yl)-N-{[3-(2,2,2-trifluoroethoxy)pyridin-2-yl]sulphonyl}carbamimidate	Generator
N'-(4,6-dimethoxypyrimidin-2-yl)-N-{[3-(2,2,2-trifluoroethoxy)pyridin-2-yl]sulphonyl}carbamimidic acid	Generator

Chemical Formula

C₁₄H₁₄F₃N₅O₆S

Average Molecular Mass

437.350 g/mol

Monoisotopic Mass

437.062 g/mol

CAS Registry Number

Not Available

IUPAC Name

2-[({[(4,6-dimethoxypyrimidin-2-yl)azanidyl]carbonyl}amino)sulfonyl]-3-(2,2,2-trifluoroethoxy)pyridin-1-ium

Traditional Name

2-({[(4,6-dimethoxypyrimidin-2-yl)azanidyl]carbonyl}aminosulfonyl)-3-(2,2,2-trifluoroethoxy)pyridin-1-ium

SMILES

COC1=CC(OC)=NC([N-]C(=O)NS(=O)(=O)C2=C(OCC(F)(F)F)C=CC=[NH+]2)=N1

InChI Identifier

InChI=1S/C14H14F3N5O6S/c1-26-9-6-10(27-2)20-12(19-9)21-13(23)22-29(24,25)11-8(4-3-5-18-11)28-7-14(15,16)17/h3-6H,7H2,1-2H3,(H2,19,20,21,22,23)

InChI Key

AIMMSOZBPYFASU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidinyl-2-sulfonylureas. These are aromatic heterocyclic compounds containing a pyrimidine ring which is substituted with a sulfonylurea at the ring 2-position.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Sulfonylureas

Direct Parent

Pyrimidinyl-2-sulfonylureas

Alternative Parents

Substituents

Pyrimidinyl-2-sulfonylurea
Pyridine-2-sulfonamide
Alkyl aryl ether
Pyridine
Pyrimidine
Heteroaromatic compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Aminosulfonyl compound
Sulfonyl
Carbonic acid derivative
Azacycle
Ether
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organosulfur compound
Organooxygen compound
Organofluoride
Organohalogen compound
Organic oxygen compound
Carbonyl group
Alkyl halide
Alkyl fluoride
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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

Property	Value	Source
Water Solubility	0.095 g/L	ALOGPS
logP	0.49	ALOGPS
logP	2.28	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	1.69	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	140.08 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	90.76 m³·mol⁻¹	ChemAxon
Polarizability	36.56 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4r-2790100000-2699379798300292bf4c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0910000000-e8860472f8b2b90bf39b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ue9-3910000000-6184a41febc1af07a1ef	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fbi-1910300000-781fefb81b40bead3d49	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9250000000-16d7e10cb12dc8fc5151	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a6r-9330000000-19c5ff49aa2f8437ac86	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
7944.0	Log mg/kg	[4500:14000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
10	Insecticides	Agriculture & land management	Not Available
497	Floors	Building & Construction	Not Available
545	Food Preservation	Food, food processing & cookware	Not Available
556	Cigar Cigarettes	Household cleaning & consumer products	Not Available
561	Perfumes Within Detergents And Soaps	Household cleaning & consumer products	Not Available
596	Acaricides	Agriculture & land management	Not Available
600	Herbicides And Algicides	Agriculture & land management	Not Available
602	Molluscicides	Agriculture & land management	Not Available
603	Nematocides	Agriculture & land management	Not Available
604	Pest Attractants	Agriculture & land management	Not Available
605	Pest Repellants	Agriculture & land management	Not Available
606	Plant Growth Regulators	Agriculture & land management	Not Available
678	Nitrogenous Fertilisers	Agriculture & land management	Not Available
679	Phosphatic Fertilisers	Agriculture & land management	Not Available
685	Ceramics	Building & Construction	Not Available
696	Nanotechnology	Industrial manufacturing & chemical processing	Not Available

Pathways

0 pathways

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	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	244.992
Click to view 3D structure	Sphingosine 1-phosphate receptor 4	O95977	Humans	Predicted (SEA)	110.001
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	346.273
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	346.351
Click to view 3D structure	General amino acid permease AGP1	P25376	Saccharomyces cerevisiae S288c	Predicted (SEA)	15.5698
Click to view 3D structure	Sphingosine 1-phosphate receptor 2	O95136	Humans	Predicted (SEA)	216.187
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	3582.85
Click to view 3D structure	Focal adhesion kinase 1	Q05397	Humans	Predicted (SEA)	2552.99
Click to view 3D structure	Acetolactate synthase, chloroplastic	P17597	Arabidopsis thaliana	Predicted (SEA)	0.622794
Click to view 3D structure	Receptor-type tyrosine-protein kinase FLT3	P36888	Humans	Predicted (SEA)	3732.25
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	4036.33
Click to view 3D structure	Tyrosine-protein kinase JAK2	O60674	Humans	Predicted (SEA)	3536.38
Click to view 3D structure	Mitogen-activated protein kinase 8	P45983	Humans	Predicted (SEA)	3223.35
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WTR1	Mus musculus	Predicted (SEA)	30.0498
Click to view 3D structure	Sodium channel protein type 9 subunit alpha	Q15858	Humans	Predicted (SEA)	527.818
Click to view 3D structure	Sodium-dependent phosphate transporter 2	Q08357	Humans	Predicted (SEA)	161.226
Click to view 3D structure	Leucine-rich repeat serine/threonine-protein kinase 2	Q5S007	Humans	Predicted (SEA)	2091.89
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	4802.6
Click to view 3D structure	Fibroblast growth factor receptor 1	P11362	Humans	Predicted (SEA)	3503.99
Click to view 3D structure	Acetolactate synthase	A7XBP7	Lolium rigidum	Predicted (SEA)	25.301
Click to view 3D structure	Luciferin 4-monooxygenase	P08659	Photinus pyralis	Predicted (SEA)	706.326
Click to view 3D structure	Proto-oncogene tyrosine-protein kinase Src	P12931	Humans	Predicted (SEA)	3792.58
Click to view 3D structure	Tyrosine-protein kinase Lck	P06239	Humans	Predicted (SEA)	4063.96
Click to view 3D structure	Serine/threonine-protein kinase Chk1	O14757	Humans	Predicted (SEA)	3448.95
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	2929.62