2-methoxy-3,4-dihydropyrimidin-4-one

• ChemBase ID: 287663
• Molecular Formular: C5H6N2O2
• Molecular Mass: 126.11334
• Monoisotopic Mass: 126.04292744
• SMILES: COc1nccc(=O)[nH]1
• Canonical SMILES: COc1nccc(=O)[nH]1
• InChI: InChI=1S/C5H6N2O2/c1-9-5-6-3-2-4(8)7-5/h2-3H,1H3,(H,6,7,8)
• InChIKey: PDJZKZLISQIEOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-methoxy-3H-pyrimidin-4-one
• Synonyms: 2-Methoxypyrimidin-4(1H)-one

Database IDs

• CAS Number: 25902-86-7
• MDL Number: MFCD00128202
• PubChem SID: 180673194
• PubChem CID: 13698448

CALCULATED PROPERTIES

• Acid pKa: 10.327707
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.077134356
• LogD (pH = 7.4): 0.07668635
• Log P: 0.07714052
• Molar Refractivity: 31.2422 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: 95+%