5-methyl-2-[2-(propan-2-yl)phenyl]-N-{[4-(1H-1,2,3-triazol-1-yl)phenyl]methyl}pyrimidin-4-amine

• ChemBase ID: 313234
• Molecular Formular: C23H24N6
• Molecular Mass: 384.47686
• Monoisotopic Mass: 384.2062448
• SMILES: c1(c(cccc1)C(C)C)c1nc(c(cn1)C)NCc1ccc(cc1)n1nncc1
• Canonical SMILES: Cc1cnc(nc1NCc1ccc(cc1)n1nncc1)c1ccccc1C(C)C
• InChI: InChI=1S/C23H24N6/c1-16(2)20-6-4-5-7-21(20)23-24-14-17(3)22(27-23)25-15-18-8-10-19(11-9-18)29-13-12-26-28-29/h4-14,16H,15H2,1-3H3,(H,24,25,27)
• InChIKey: VUIRVWPJNKZOSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-[2-(propan-2-yl)phenyl]-N-{[4-(1H-1,2,3-triazol-1-yl)phenyl]methyl}pyrimidin-4-amine
• IUPAC Traditional name: 2-(2-isopropylphenyl)-5-methyl-N-{[4-(1,2,3-triazol-1-yl)phenyl]methyl}pyrimidin-4-amine
• Synonyms: ML323

Database IDs

• CAS Number: 1572414-83-5

CALCULATED PROPERTIES

• Acid pKa: 19.504461
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.390801
• LogD (pH = 7.4): 5.5236177
• Log P: 5.5256186
• Molar Refractivity: 129.204 cm^3
• Polarizability: 44.82739 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: DUB

Product Information

• Salt Data: Free Base