2-(4-aminophenyl)-1-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 256886
• Molecular Formular: C16H19N5O
• Molecular Mass: 297.35496
• Monoisotopic Mass: 297.15896025
• SMILES: c1(N2CCN(C(=O)Cc3ccc(N)cc3)CC2)ncccn1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccn1)Cc1ccc(cc1)N
• InChI: InChI=1S/C16H19N5O/c17-14-4-2-13(3-5-14)12-15(22)20-8-10-21(11-9-20)16-18-6-1-7-19-16/h1-7H,8-12,17H2
• InChIKey: FQEOLYAJAKNZIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenyl)-1-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(4-aminophenyl)-1-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
• Synonyms: 4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]aniline

Database IDs

• MDL Number: MFCD09816665
• PubChem SID: 164312796
• PubChem CID: 20112729

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8848717
• LogD (pH = 7.4): 0.9155888
• Log P: 0.9159931
• Molar Refractivity: 86.8405 cm^3
• Polarizability: 31.942932 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 0.784

Product Information

• Purity: 95%