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

• ChemBase ID: 124712
• Molecular Formular: C11H11N3O
• Molecular Mass: 201.22454
• Monoisotopic Mass: 201.09021199
• SMILES: c1([nH]c(=O)cc(n1)C)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)c1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C11H11N3O/c1-7-5-10(15)14-11(13-7)8-3-2-4-9(12)6-8/h2-6H,12H2,1H3,(H,13,14,15)
• InChIKey: YKEFNZSJNQANEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11839789
• PubChem SID: 162219065
• PubChem CID: 39870561

CALCULATED PROPERTIES

• Acid pKa: 11.3694515
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7123851
• LogD (pH = 7.4): 0.7181218
• Log P: 0.7182372
• Molar Refractivity: 60.5397 cm^3
• Polarizability: 21.626638 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C
• Hydrophobicity(logP): 0.296

Product Information

• Purity: 95%