3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-{3-[(phenylsulfanyl)methyl]benzoyl}prop-2-enenitrile

• ChemBase ID: 82735
• Molecular Formular: C22H17ClN4OS
• Molecular Mass: 420.91458
• Monoisotopic Mass: 420.08115986
• SMILES: n1c(cc(nc1N/C=C(/C(=O)c1cccc(c1)CSc1ccccc1)\C#N)C)Cl
• Canonical SMILES: N#C/C(=C\Nc1nc(C)cc(n1)Cl)/C(=O)c1cccc(c1)CSc1ccccc1
• InChI: InChI=1S/C22H17ClN4OS/c1-15-10-20(23)27-22(26-15)25-13-18(12-24)21(28)17-7-5-6-16(11-17)14-29-19-8-3-2-4-9-19/h2-11,13H,14H2,1H3,(H,25,26,27)
• InChIKey: MKZZPSJRLRLLIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-{3-[(phenylsulfanyl)methyl]benzoyl}prop-2-enenitrile
• IUPAC Traditional name: 3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-{3-[(phenylsulfanyl)methyl]benzoyl}prop-2-enenitrile
• Synonyms: 3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-{3-[(phenylthio)methyl]benzoyl}acrylonitrile

Database IDs

• MDL Number: MFCD00097265
• PubChem SID: 162069854
• PubChem CID: 5709017

CALCULATED PROPERTIES

• Acid pKa: 9.825292
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.901849
• LogD (pH = 7.4): 4.901156
• Log P: 4.9027143
• Molar Refractivity: 120.6189 cm^3
• Polarizability: 44.4625 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true