N-(4-chloro-6-methylpyrimidin-2-yl)benzamide

• ChemBase ID: 114404
• Molecular Formular: C12H10ClN3O
• Molecular Mass: 247.6803
• Monoisotopic Mass: 247.05123964
• SMILES: c1(nc(cc(n1)C)Cl)NC(=O)c1ccccc1
• Canonical SMILES: Cc1nc(nc(c1)Cl)NC(=O)c1ccccc1
• InChI: InChI=1S/C12H10ClN3O/c1-8-7-10(13)15-12(14-8)16-11(17)9-5-3-2-4-6-9/h2-7H,1H3,(H,14,15,16,17)
• InChIKey: QVIQLGYOBORBQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-6-methylpyrimidin-2-yl)benzamide
• IUPAC Traditional name: N-(4-chloro-6-methylpyrimidin-2-yl)benzamide
• Synonyms: N-(4-chloro-6-methylpyrimidin-2-yl)benzamide

Database IDs

• MDL Number: MFCD16652756
• PubChem SID: 162099181
• PubChem CID: 45496255

CALCULATED PROPERTIES

• Acid pKa: 9.659404
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.775968
• LogD (pH = 7.4): 2.773734
• Log P: 2.7759984
• Molar Refractivity: 68.6594 cm^3
• Polarizability: 24.873121 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.143

Product Information

• Purity: 95+%