6-methyl-2-(pyrimidin-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 265665
• Molecular Formular: C9H8N4O
• Molecular Mass: 188.18602
• Monoisotopic Mass: 188.0698109
• SMILES: c1([nH]c(=O)cc(n1)C)c1ncccn1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)c1ncccn1
• InChI: InChI=1S/C9H8N4O/c1-6-5-7(14)13-9(12-6)8-10-3-2-4-11-8/h2-5H,1H3,(H,12,13,14)
• InChIKey: DYAZURKURZQLDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12093749
• PubChem SID: 164321575
• PubChem CID: 43622197

CALCULATED PROPERTIES

• Acid pKa: 10.725094
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4440838
• LogD (pH = 7.4): 0.4438994
• Log P: 0.44408712
• Molar Refractivity: 52.1645 cm^3
• Polarizability: 18.735104 Å^3
• Polar Surface Area: 67.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): -0.806

Product Information

• Purity: 95%