5-methoxy-1,2-dihydropyrimidin-2-one

• ChemBase ID: 802198
• Molecular Formular: C5H6N2O2
• Molecular Mass: 126.11334
• Monoisotopic Mass: 126.04292744
• SMILES: c1(cnc(=O)[nH]c1)OC
• Canonical SMILES: COc1cnc(=O)[nH]c1
• InChI: InChI=1S/C5H6N2O2/c1-9-4-2-6-5(8)7-3-4/h2-3H,1H3,(H,6,7,8)
• InChIKey: UNSHAGBDMCDYEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 5-methoxy-1H-pyrimidin-2-one
• Synonyms: 2(1H)-PYRIMIDINONE, 5-METHOXY-

Database IDs

• CAS Number: 16290-93-0

CALCULATED PROPERTIES

• Acid pKa: 9.570581
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7804361
• LogD (pH = 7.4): -0.7829915
• Log P: -0.78040344
• Molar Refractivity: 31.7974 cm^3
• Polarizability: 11.67266 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%