6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 118715
• Molecular Formular: C5H6N2O
• Molecular Mass: 110.11394
• Monoisotopic Mass: 110.04801282
• SMILES: c1c(=O)[nH]cnc1C
• Canonical SMILES: Cc1nc[nH]c(=O)c1
• InChI: InChI=1S/C5H6N2O/c1-4-2-5(8)7-3-6-4/h2-3H,1H3,(H,6,7,8)
• InChIKey: LHRIUKSRPHFASO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-methyl-3H-pyrimidin-4-one
• Synonyms: 6-methylpyrimidin-4(3H)-one; 6-methyl-3,4-dihydropyrimidin-4-one

Database IDs

• CAS Number: 14663-58-2
• MDL Number: MFCD00086579; MFCD00053575
• PubChem SID: 162098516
• PubChem CID: 19043

CALCULATED PROPERTIES

• Acid pKa: 11.733752
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.35581967
• LogD (pH = 7.4): -0.35572916
• Log P: -0.35570994
• Molar Refractivity: 30.6783 cm^3
• Polarizability: 10.928121 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Partition Coefficient: -0.443
• Hydrophobicity(logP): -0.79

Product Information

• Purity: 95%; 95+%