2-methoxy-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 274754
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: [nH]1c(nc(cc1=O)C)OC
• Canonical SMILES: COc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C6H8N2O2/c1-4-3-5(9)8-6(7-4)10-2/h3H,1-2H3,(H,7,8,9)
• InChIKey: CRYUGFDHGVCIJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-methoxy-6-methyl-3H-pyrimidin-4-one
• Synonyms: 2-methoxy-6-methyl-3,4-dihydropyrimidin-4-one

Database IDs

• MDL Number: MFCD00075787
• PubChem SID: 164330664
• PubChem CID: 10953599

CALCULATED PROPERTIES

• Acid pKa: 10.310663
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.279207
• LogD (pH = 7.4): 0.2787409
• Log P: 0.27921322
• Molar Refractivity: 37.0613 cm^3
• Polarizability: 13.494054 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 0.114

Product Information

• Purity: 95%