6-ethyl-2-(pyridin-4-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 259394
• Molecular Formular: C11H11N3O
• Molecular Mass: 201.22454
• Monoisotopic Mass: 201.09021199
• SMILES: c1([nH]c(=O)cc(n1)CC)c1ccncc1
• Canonical SMILES: CCc1cc(=O)[nH]c(n1)c1ccncc1
• InChI: InChI=1S/C11H11N3O/c1-2-9-7-10(15)14-11(13-9)8-3-5-12-6-4-8/h3-7H,2H2,1H3,(H,13,14,15)
• InChIKey: KZDYQMUJMPFBAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11858035
• PubChem SID: 164315304
• PubChem CID: 39869081

CALCULATED PROPERTIES

• Acid pKa: 11.3604
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8471271
• LogD (pH = 7.4): 0.8519091
• Log P: 0.8520132
• Molar Refractivity: 58.2064 cm^3
• Polarizability: 21.43086 Å^3
• Polar Surface Area: 54.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 0.467

Product Information

• Purity: 95%