N-(4-chloro-6-methyl-5-nitropyrimidin-2-yl)acetamide

• ChemBase ID: 236514
• Molecular Formular: C7H7ClN4O3
• Molecular Mass: 230.60848
• Monoisotopic Mass: 230.02066778
• SMILES: n1c(nc(c(c1Cl)[N+](=O)[O-])C)NC(=O)C
• Canonical SMILES: CC(=O)Nc1nc(C)c(c(n1)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C7H7ClN4O3/c1-3-5(12(14)15)6(8)11-7(9-3)10-4(2)13/h1-2H3,(H,9,10,11,13)
• InChIKey: WBSTVUMPXZWEGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-6-methyl-5-nitropyrimidin-2-yl)acetamide
• IUPAC Traditional name: N-(4-chloro-6-methyl-5-nitropyrimidin-2-yl)acetamide
• Synonyms: N-(4-chloro-6-methyl-5-nitropyrimidin-2-yl)acetamide

Database IDs

• MDL Number: MFCD22369823
• PubChem SID: 164292424
• PubChem CID: 71755728

CALCULATED PROPERTIES

• Acid pKa: 11.9033165
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8618079
• LogD (pH = 7.4): 0.8617951
• Log P: 0.86180806
• Molar Refractivity: 55.3136 cm^3
• Polarizability: 19.316101 Å^3
• Polar Surface Area: 100.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 0.057

Product Information

• Purity: 95%