6-Methyl-1,3,5-triazine-2,4-diyldiamine (CHEM012711)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:00:38 UTC
Update Date2016-11-09 01:14:38 UTC
Accession NumberCHEM012711
Identification
Common Name6-Methyl-1,3,5-triazine-2,4-diyldiamine
ClassSmall Molecule
DescriptionA diamino-1,3,5-triazine that is 1,3,5-triazine-2,4-diamine carrying an additional methyl substituent at position 6.
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2,4-Diamino-6-methyl-1,3,5-triazineChEBI
2,4-Diamino-6-methyl-S-triazineChEBI
2-Methyl-4,6-diamino-1,3,5-triazineChEBI
Chemical FormulaC4H7N5
Average Molecular Mass125.132 g/mol
Monoisotopic Mass125.070 g/mol
CAS Registry Number542-02-9
IUPAC Name6-methyl-1,2,3,4-tetrahydro-1,3,5-triazine-2,4-diimine
Traditional Nameacetoguanamine
SMILESCC1=NC(=N)NC(=N)N1
InChI IdentifierInChI=1S/C4H7N5/c1-2-7-3(5)9-4(6)8-2/h1H3,(H4,5,6,7,8,9)
InChI KeyNJYZCEFQAIUHSD-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1,3,5-triazine-2,4-diamines. These are aromatic compounds containing a 1,3,5-triazine ring which is 2,4-disusbtituted wit amine groups.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTriazines
Sub ClassAminotriazines
Direct Parent1,3,5-triazine-2,4-diamines
Alternative Parents
Substituents
  • 2,4-diamine-s-triazine
  • 1,3,5-triazine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.66 g/LALOGPS
logP-1.3ALOGPS
logP-1.5ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)4.85ChemAxon
pKa (Strongest Basic)16.47ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area84.12 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity53.05 m³·mol⁻¹ChemAxon
Polarizability12.02 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-bec296f636ae59b940acSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-2900000000-665ece28fdf111a444f4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9100000000-17fc3d4eb965b0809e01Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-1900000000-6aac5a3e45cdc5e536a0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05fu-8900000000-ca2a4af3664f52eab9e6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-1a3ede72c5fd685834daSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkAcetoguanamine
Chemspider IDNot Available
ChEBI ID72475
PubChem Compound ID10949
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=17989489
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=21103491
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=21201674