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

• ChemBase ID: 114403
• Molecular Formular: C7H8ClN3O
• Molecular Mass: 185.61092
• Monoisotopic Mass: 185.03558957
• SMILES: c1(nc(cc(n1)C)Cl)NC(=O)C
• Canonical SMILES: CC(=O)Nc1nc(C)cc(n1)Cl
• InChI: InChI=1S/C7H8ClN3O/c1-4-3-6(8)11-7(9-4)10-5(2)12/h3H,1-2H3,(H,9,10,11,12)
• InChIKey: YAQVCJUGWWDSKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00461610
• PubChem SID: 162099180
• PubChem CID: 13073391

CALCULATED PROPERTIES

• Acid pKa: 12.003285
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9217869
• LogD (pH = 7.4): 0.92181313
• Log P: 0.92182386
• Molar Refractivity: 47.9889 cm^3
• Polarizability: 17.21354 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.481

Product Information

• Purity: 95+%