3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-(4-chlorobenzoyl)prop-2-enenitrile

• ChemBase ID: 82475
• Molecular Formular: C15H10Cl2N4O
• Molecular Mass: 333.1721
• Monoisotopic Mass: 332.02316632
• SMILES: n1c(nc(cc1Cl)C)N/C=C(/C(=O)c1ccc(cc1)Cl)\C#N
• Canonical SMILES: N#C/C(=C\Nc1nc(C)cc(n1)Cl)/C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H10Cl2N4O/c1-9-6-13(17)21-15(20-9)19-8-11(7-18)14(22)10-2-4-12(16)5-3-10/h2-6,8H,1H3,(H,19,20,21)
• InChIKey: KMSXKTIUQBUNOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-(4-chlorobenzoyl)prop-2-enenitrile
• IUPAC Traditional name: 3-[(4-chloro-6-methylpyrimidin-2-yl)amino]-2-(4-chlorobenzoyl)prop-2-enenitrile
• Synonyms: 2-(4-chlorobenzoyl)-3-[(4-chloro-6-methylpyrimidin-2-yl)amino]acrylonitrile

Database IDs

• MDL Number: MFCD00107827
• PubChem SID: 162069594
• PubChem CID: 2778620

CALCULATED PROPERTIES

• Acid pKa: 9.825655
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2569814
• LogD (pH = 7.4): 3.2562897
• Log P: 3.2578468
• Molar Refractivity: 88.003 cm^3
• Polarizability: 31.926138 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true