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

• ChemBase ID: 263767
• Molecular Formular: C11H11N3O
• Molecular Mass: 201.22454
• Monoisotopic Mass: 201.09021199
• SMILES: c1([nH]c(=O)cc(n1)C)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)c1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C11H11N3O/c1-7-6-10(15)14-11(13-7)8-2-4-9(12)5-3-8/h2-6H,12H2,1H3,(H,13,14,15)
• InChIKey: MORZWQNHAIEWLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196165
• PubChem SID: 164319677
• PubChem CID: 45792416

CALCULATED PROPERTIES

• Acid pKa: 11.390668
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.70995325
• LogD (pH = 7.4): 0.7180927
• Log P: 0.7182372
• Molar Refractivity: 60.5397 cm^3
• Polarizability: 21.625689 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): 0.296

Product Information

• Purity: 95%