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

• ChemBase ID: 257035
• Molecular Formular: C11H11N3O
• Molecular Mass: 201.22454
• Monoisotopic Mass: 201.09021199
• SMILES: c1(nc([nH]c(=O)c1)C)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)c1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C11H11N3O/c1-7-13-10(6-11(15)14-7)8-2-4-9(12)5-3-8/h2-6H,12H2,1H3,(H,13,14,15)
• InChIKey: HUALXPGBEZSXNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099555
• PubChem SID: 164312945
• PubChem CID: 39869786

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.04019092
• Log P: -0.04010537
• Molar Refractivity: 59.7332 cm^3
• Polarizability: 21.702547 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 11.558386
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.044754814

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 0.296

Product Information

• Purity: 95%