N-(4-methylpyrimidin-2-yl)-3-oxobutanamide

• ChemBase ID: 239585
• Molecular Formular: C9H11N3O2
• Molecular Mass: 193.20254
• Monoisotopic Mass: 193.08512661
• SMILES: c1(NC(=O)CC(=O)C)nc(ccn1)C
• Canonical SMILES: O=C(Nc1nccc(n1)C)CC(=O)C
• InChI: InChI=1S/C9H11N3O2/c1-6-3-4-10-9(11-6)12-8(14)5-7(2)13/h3-4H,5H2,1-2H3,(H,10,11,12,14)
• InChIKey: ZRPIIQFTZUBLHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methylpyrimidin-2-yl)-3-oxobutanamide
• IUPAC Traditional name: N-(4-methylpyrimidin-2-yl)-3-oxobutanamide
• Synonyms: N-(4-methylpyrimidin-2-yl)-3-oxobutanamide

Database IDs

• MDL Number: MFCD00088050
• PubChem SID: 164295495
• PubChem CID: 573260

CALCULATED PROPERTIES

• Acid pKa: 10.105101
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3194403
• LogD (pH = 7.4): 0.31860152
• Log P: 0.31945598
• Molar Refractivity: 52.018 cm^3
• Polarizability: 18.996552 Å^3
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.635

Product Information

• Purity: 95%