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

• ChemBase ID: 269129
• Molecular Formular: C5H6N2O
• Molecular Mass: 110.11394
• Monoisotopic Mass: 110.04801282
• SMILES: c1(=O)nc(cc[nH]1)C
• Canonical SMILES: Cc1cc[nH]c(=O)n1
• InChI: InChI=1S/C5H6N2O/c1-4-2-3-6-5(8)7-4/h2-3H,1H3,(H,6,7,8)
• InChIKey: AHHHDTLXONDKQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 2PYRIMIDONE4methyl
• Synonyms: 4-methyl-1,2-dihydropyrimidin-2-one

Database IDs

• MDL Number: MFCD00044500
• PubChem SID: 164325039
• PubChem CID: 407091

CALCULATED PROPERTIES

• Acid pKa: 10.373628
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.39033788
• LogD (pH = 7.4): -0.39073998
• Log P: -0.39033133
• Molar Refractivity: 29.5553 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

• Hydrophobicity(logP): -1.12

Product Information

• Purity: 95%