4,6-dimethyl-N-(5-methyl-4H-1,2,4-triazol-3-yl)pyrimidin-2-amine

• ChemBase ID: 58008
• Molecular Formular: C9H12N6
• Molecular Mass: 204.23178
• Monoisotopic Mass: 204.11234441
• SMILES: c1([nH]c(nn1)C)Nc1nc(cc(n1)C)C
• Canonical SMILES: Cc1nnc([nH]1)Nc1nc(C)cc(n1)C
• InChI: InChI=1S/C9H12N6/c1-5-4-6(2)11-8(10-5)13-9-12-7(3)14-15-9/h4H,1-3H3,(H2,10,11,12,13,14,15)
• InChIKey: ADAWETSAVXSBNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-N-(5-methyl-4H-1,2,4-triazol-3-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4,6-dimethyl-N-(5-methyl-4H-1,2,4-triazol-3-yl)pyrimidin-2-amine
• Synonyms: 4,6-Dimethyl-N-(5-methyl-4H-1,2,4-triazol-3-yl)-pyrimidin-2-amine

Database IDs

• MDL Number: MFCD06014242
• PubChem SID: 162062771
• PubChem CID: 1512122

CALCULATED PROPERTIES

• Acid pKa: 9.074191
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.15244025
• LogD (pH = 7.4): 0.15064327
• Log P: 0.15958065
• Molar Refractivity: 57.4225 cm^3
• Polarizability: 20.530449 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false