4,5-dihydropyrimidin-4-one

• ChemBase ID: 110325
• Molecular Formular: C4H4N2O
• Molecular Mass: 96.08736
• Monoisotopic Mass: 96.03236276
• SMILES: O=C1CC=NC=N1
• Canonical SMILES: O=C1CC=NC=N1
• InChI: InChI=1S/C4H4N2O/c7-4-1-2-5-3-6-4/h2-3H,1H2
• InChIKey: TZYQTWHRLVDYPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dihydropyrimidin-4-one
• IUPAC Traditional name: 4(3H)-pyrimidone
• Synonyms: 4-HYDROXYPYRIMIDINE

Database IDs

• CAS Number: 51953-17-4
• PubChem SID: 162095448
• PubChem CID: 104028

CALCULATED PROPERTIES

• Acid pKa: 7.686093
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1542176
• LogD (pH = 7.4): -1.1534119
• Log P: -1.1504536
• Molar Refractivity: 23.9742 cm^3
• Polarizability: 8.944758 Å^3
• Polar Surface Area: 41.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05214555

MP Biomedicals Rare Chemical collection