5-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 118564
• Molecular Formular: C5H6N2O
• Molecular Mass: 110.11394
• Monoisotopic Mass: 110.04801282
• SMILES: c1(c(=O)[nH]cnc1)C
• Canonical SMILES: Cc1cnc[nH]c1=O
• InChI: InChI=1S/C5H6N2O/c1-4-2-6-3-7-5(4)8/h2-3H,1H3,(H,6,7,8)
• InChIKey: SHLJOANTPJWIHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-methyl-3H-pyrimidin-4-one
• Synonyms: 5-methylpyrimidin-4(3H)-one

Database IDs

• CAS Number: 17758-52-0
• MDL Number: MFCD18432632
• PubChem SID: 162103167
• PubChem CID: 205324

CALCULATED PROPERTIES

• Acid pKa: 11.704887
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.16239156
• LogD (pH = 7.4): -0.16225325
• Log P: -0.16223218
• Molar Refractivity: 29.2163 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

• Partition Coefficient: -0.444

Product Information

• Purity: 95%