1,3,5-Triazin-2-amine, 4-methoxy-6-methyl- (CED0128030)

Record Information

Version

1.0

Creation Date

2016-05-19 03:23:50 UTC

Update Date

2026-08-23 01:55:39 UTC

Accession Number

CHEM010535

Identification

Common Name

1,3,5-Triazin-2-amine, 4-methoxy-6-methyl-

Class

Small Molecule

Description

1,3,5-Triazin-2-amine, 4-methoxy-6-methyl- is an organic compound with the formula C5H8N4O and an average molecular weight of 140.15 g/mol. 1,3,5-Triazin-2-amine, 4-methoxy-6-methyl- belongs to the 1,3,5-triazines, a subclass of triazines within the organic compounds. This substance is found in or released from four recorded sources. These include antibiotics within healthcare, pharmaceuticals, and veterinary products, as well as electrical and electronic equipment such as emergency protective devices, electric switches, and cores yokes or armatures. Recorded exposure routes for this compound include oral and inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
CV 399	ChEBI

Chemical Formula

C₅H₈N₄O

Average Molecular Mass

140.146 g/mol

Monoisotopic Mass

140.070 g/mol

CAS Registry Number

1668-54-8

IUPAC Name

6-methoxy-4-methyl-1,2-dihydro-1,3,5-triazin-2-imine

Traditional Name

4-methoxy-6-methyl-3H-1,3,5-triazin-2-imine

SMILES

COC1=NC(C)=NC(=N)N1

InChI Identifier

InChI=1S/C5H8N4O/c1-3-7-4(6)9-5(8-3)10-2/h1-2H3,(H2,6,7,8,9)

InChI Key

NXFQWRWXEYTOTK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-methoxy-1,3,5-triazines. These are aromatic heterocyclic compounds containing a 1,3,5-triazine ring, which is substituted at the 2-position with a methoxy group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Triazines

Sub Class

1,3,5-triazines

Direct Parent

2-methoxy-1,3,5-triazines

Alternative Parents

Substituents

2-methoxy-1,3,5-triazine
Alkyl aryl ether
Heteroaromatic compound
Azacycle
Ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

aromatic ether (CHEBI:83511 )
monoamino-1,3,5-triazine (CHEBI:83511 )

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	0.65 g/L	ALOGPS
logP	-0.24	ALOGPS
logP	-0.4	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	4.15	ChemAxon
pKa (Strongest Basic)	0.051	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	69.83 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	45.85 m³·mol⁻¹	ChemAxon
Polarizability	13.62 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-0006-0900000000-8dfe0bf40e0aac89993b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-3900000000-5a9855981f468b99d92c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9100000000-40f180de9e62cb1cac78	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-5900000000-cace84aa88297f216151	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052r-9600000000-16286133d150bd58ac76	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9000000000-60b459ce630e310b1070	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
1164.0	Log mg/kg	[650:2100]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
306	Antibiotics	Healthcare, pharmaceuticals & veterinary products	Not Available
513	Cores Yokes Or Armatures	Electrical & Electronic Equipment	Not Available
517	Electric Switches	Electrical & Electronic Equipment	Not Available
520	Emergency Protective Devices	Electrical & Electronic Equipment	Not Available
600	Herbicides And Algicides	Agriculture & land management	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	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	6749.68
Click to view 3D structure	Cytochrome P450 2C8	P10632	Humans	Predicted (SEA)	5520.83
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	7265.51
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	7221.68
Click to view 3D structure	Endochitinase A1	Q873Y0	Aspergillus fumigatus	Predicted (SEA)	154.92
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	6934.11
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	6877.04
Click to view 3D structure	5-hydroxytryptamine receptor 5A	P47898	Humans	Predicted (SEA)	4948.1
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	7584.07
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	7529.42
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	6650.5
Click to view 3D structure	5-hydroxytryptamine receptor 1D	P28221	Humans	Predicted (SEA)	6415.32
Click to view 3D structure	Gastrotropin	P51161	Humans	Predicted (SEA)	33.4752
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	7273.53
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	7426.74
Click to view 3D structure	Dihydrofolate reductase	P00374	Humans	Predicted (SEA)	3427.7
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	6914.57
Click to view 3D structure	5-hydroxytryptamine receptor 7	P34969	Humans	Predicted (SEA)	6972.57
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P14842	Rattus norvegicus	Predicted (SEA)	6219.37
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	7306.15
Click to view 3D structure	Acetolactate synthase	A7XBP7	Lolium rigidum	Predicted (SEA)	490.372
Click to view 3D structure	Alpha-2C adrenergic receptor	P18825	Humans	Predicted (SEA)	6789.62
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	7531.68
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	7570.53
Click to view 3D structure	5-hydroxytryptamine receptor 1B	P28222	Humans	Predicted (SEA)	6923.44