2-chloro-N-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)acetamide

• ChemBase ID: 18303
• Molecular Formular: C7H8ClN3O2
• Molecular Mass: 201.61032
• Monoisotopic Mass: 201.03050419
• SMILES: c1([nH]c(=O)cc(n1)C)NC(=O)CCl
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)NC(=O)CCl
• InChI: InChI=1S/C7H8ClN3O2/c1-4-2-5(12)10-7(9-4)11-6(13)3-8/h2H,3H2,1H3,(H2,9,10,11,12,13)
• InChIKey: ZZJVPSQTJAYSOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(4-methyl-6-oxo-1H-pyrimidin-2-yl)acetamide
• Synonyms: 2-Chloro-N-(4-methyl-6-oxo-1,6-dihydro-pyrimidin-2-yl)-acetamide

Database IDs

• MDL Number: MFCD00457818
• PubChem SID: 160981610
• PubChem CID: 580357

CALCULATED PROPERTIES

• Acid pKa: 10.892663
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.11463034
• LogD (pH = 7.4): -0.11472869
• Log P: -0.11460466
• Molar Refractivity: 48.1646 cm^3
• Polarizability: 17.789005 Å^3
• Polar Surface Area: 70.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false