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

• ChemBase ID: 82474
• Molecular Formular: C16H13ClN4O2
• Molecular Mass: 328.75302
• Monoisotopic Mass: 328.07270336
• SMILES: n1c(cc(nc1N/C=C(/C(=O)c1cc(ccc1)OC)\C#N)C)Cl
• Canonical SMILES: COc1cccc(c1)C(=O)/C(=C/Nc1nc(C)cc(n1)Cl)/C#N
• InChI: InChI=1S/C16H13ClN4O2/c1-10-6-14(17)21-16(20-10)19-9-12(8-18)15(22)11-4-3-5-13(7-11)23-2/h3-7,9H,1-2H3,(H,19,20,21)
• InChIKey: UEOIJTCGBKFRIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00206624
• PubChem SID: 162069593
• PubChem CID: 2778618

CALCULATED PROPERTIES

• Acid pKa: 9.823262
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4952652
• LogD (pH = 7.4): 2.4945652
• Log P: 2.4961307
• Molar Refractivity: 89.6614 cm^3
• Polarizability: 32.54975 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true