2-(3-aminophenyl)-6-ethyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 258772
• Molecular Formular: C12H13N3O
• Molecular Mass: 215.25112
• Monoisotopic Mass: 215.10586205
• SMILES: c1([nH]c(=O)cc(n1)CC)c1cc(N)ccc1
• Canonical SMILES: CCc1cc(=O)[nH]c(n1)c1cccc(c1)N
• InChI: InChI=1S/C12H13N3O/c1-2-10-7-11(16)15-12(14-10)8-4-3-5-9(13)6-8/h3-7H,2,13H2,1H3,(H,14,15,16)
• InChIKey: VCGIACRJQWYQEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11840130
• PubChem SID: 164314682
• PubChem CID: 39870773

CALCULATED PROPERTIES

• Acid pKa: 11.367606
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2345986
• LogD (pH = 7.4): 1.24064
• Log P: 1.2407596
• Molar Refractivity: 65.0637 cm^3
• Polarizability: 23.467503 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 0.825

Product Information

• Purity: 95%