IMPPAT Phytochemical information: 
6-Methyl-1,3,5-triazine-2,4-diamine

6-Methyl-1,3,5-triazine-2,4-diamine
Summary

SMILES: Cc1nc(N)nc(n1)N
InChI: InChI=1S/C4H7N5/c1-2-7-3(5)9-4(6)8-2/h1H3,(H4,5,6,7,8,9)
InChIKey: NJYZCEFQAIUHSD-UHFFFAOYSA-N
DeepSMILES: CcncN)ncn6)N
Scaffold Graph/Node/Bond level: c1ncncn1
Scaffold Graph/Node level: C1NCNCN1
Scaffold Graph level: C1CCCCC1
Functional groups: cnc; cN
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Triazines
ClassyFire Subclass: Aminotriazines
NP Classifier Biosynthetic pathway: Alkaloids
Synonymous chemical names:
2,4-diamino-6-methyl-1,3,5-triazine
External chemical identifiers:
CID:CID_10949; ChEMBL:CHEMBL1738722; ChEBI:CHEBI:72475; ZINC:ZINC000001555389; SureChEMBL:SCHEMBL36733; MolPort-046-861-144
Chemical structure download


6-Methyl-1,3,5-triazine-2,4-diamine
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 125.14
Log P RDKit -0.66
Topological polar surface area (Å2) RDKit 90.71
Number of hydrogen bond acceptors RDKit 5
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 4
Number of heavy atoms RDKit 9
Number of heteroatoms RDKit 5
Number of nitrogen atoms RDKit 5
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 3
Number of sp3 hybridized carbon atoms RDKit 1
Shape complexity RDKit 0.25
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 1
Total number of rings RDKit 1
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1


6-Methyl-1,3,5-triazine-2,4-diamine
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 4
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Good
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.480176


6-Methyl-1,3,5-triazine-2,4-diamine
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -7.08
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No