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

• ChemBase ID: 30161
• Molecular Formular: C7H8ClN3O
• Molecular Mass: 185.61092
• Monoisotopic Mass: 185.03558957
• SMILES: c1(NC(=O)CCl)nc(ccn1)C
• Canonical SMILES: ClCC(=O)Nc1nccc(n1)C
• InChI: InChI=1S/C7H8ClN3O/c1-5-2-3-9-7(10-5)11-6(12)4-8/h2-3H,4H2,1H3,(H,9,10,11,12)
• InChIKey: CAWYZAHQNNACFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03964548
• PubChem SID: 160993468
• PubChem CID: 2384218

CALCULATED PROPERTIES

• Acid pKa: 11.866923
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6348778
• LogD (pH = 7.4): 0.6349309
• Log P: 0.6349458
• Molar Refractivity: 46.876 cm^3
• Polarizability: 17.105333 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false