N-[5-(2-aminophenyl)-1H-1,2,4-triazol-3-yl]-4,6-dimethylpyrimidin-2-amine

• ChemBase ID: 60803
• Molecular Formular: C14H15N7
• Molecular Mass: 281.3158
• Monoisotopic Mass: 281.13889352
• SMILES: n1c([nH]nc1Nc1nc(cc(n1)C)C)c1c(N)cccc1
• Canonical SMILES: Cc1cc(C)nc(n1)Nc1n[nH]c(n1)c1ccccc1N
• InChI: InChI=1S/C14H15N7/c1-8-7-9(2)17-13(16-8)19-14-18-12(20-21-14)10-5-3-4-6-11(10)15/h3-7H,15H2,1-2H3,(H2,16,17,18,19,20,21)
• InChIKey: NJEHAFNTHYZUDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(2-aminophenyl)-1H-1,2,4-triazol-3-yl]-4,6-dimethylpyrimidin-2-amine
• IUPAC Traditional name: N-[5-(2-aminophenyl)-1H-1,2,4-triazol-3-yl]-4,6-dimethylpyrimidin-2-amine
• Synonyms: N-[5-(2-Aminophenyl)-1H-1,2,4-triazol-3-yl]-4,6-dimethylpyrimidin-2-amine

Database IDs

• MDL Number: MFCD04178129
• PubChem SID: 162026544
• PubChem CID: 943408

CALCULATED PROPERTIES

• Acid pKa: 4.740762
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.1352181
• LogD (pH = 7.4): 0.3465982
• Log P: 1.755323
• Molar Refractivity: 92.947 cm^3
• Polarizability: 30.125137 Å^3
• Polar Surface Area: 105.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false