5-acetyl-4-methyl-1,2-dihydropyrimidin-2-one

• ChemBase ID: 288765
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: O=c1nc(C)c(C(=O)C)c[nH]1
• Canonical SMILES: CC(=O)c1c[nH]c(=O)nc1C
• InChI: InChI=1S/C7H8N2O2/c1-4-6(5(2)10)3-8-7(11)9-4/h3H,1-2H3,(H,8,9,11)
• InChIKey: MNKYGEOXVDIMHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-4-methyl-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 5-acetyl-4-methyl-1H-pyrimidin-2-one
• Synonyms: 5-acetyl-4-methyl-2(1H)-pyrimidinone; 5-Acetyl-4-methylpyrimidin-2(1H)-one

Database IDs

• CAS Number: 113246-41-6
• MDL Number: MFCD20502691
• PubChem SID: 180674296
• PubChem CID: 11344111

CALCULATED PROPERTIES

• Acid pKa: 9.812786
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.47348145
• LogD (pH = 7.4): -0.4749469
• Log P: -0.47346273
• Molar Refractivity: 39.1807 cm^3
• Polarizability: 14.712986 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%