1-[(3-aminophenyl)methyl]-1,2-dihydropyrimidin-2-one

• ChemBase ID: 260369
• Molecular Formular: C11H11N3O
• Molecular Mass: 201.22454
• Monoisotopic Mass: 201.09021199
• SMILES: c1(=O)n(Cc2cc(N)ccc2)cccn1
• Canonical SMILES: Nc1cccc(c1)Cn1cccnc1=O
• InChI: InChI=1S/C11H11N3O/c12-10-4-1-3-9(7-10)8-14-6-2-5-13-11(14)15/h1-7H,8,12H2
• InChIKey: UKHXTQMLCJUOBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-aminophenyl)methyl]-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 1-[(3-aminophenyl)methyl]pyrimidin-2-one
• Synonyms: 1-[(3-aminophenyl)methyl]-1,2-dihydropyrimidin-2-one

Database IDs

• MDL Number: MFCD09810076
• PubChem SID: 164316279
• PubChem CID: 20116244

CALCULATED PROPERTIES

• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.45293838
• LogD (pH = 7.4): 0.47256073
• Log P: 0.4728168
• Molar Refractivity: 59.2885 cm^3
• Polarizability: 21.637518 Å^3

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): -0.632

Product Information

• Purity: 95%