4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]aniline

• ChemBase ID: 41747
• Molecular Formular: C15H17N5O
• Molecular Mass: 283.32838
• Monoisotopic Mass: 283.14331019
• SMILES: c1(N2CCN(C(=O)c3ccc(N)cc3)CC2)ncccn1
• Canonical SMILES: O=C(c1ccc(cc1)N)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C15H17N5O/c16-13-4-2-12(3-5-13)14(21)19-8-10-20(11-9-19)15-17-6-1-7-18-15/h1-7H,8-11,16H2
• InChIKey: AOXSDOHXFGXRBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]aniline
• IUPAC Traditional name: 4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]aniline
• Synonyms: (4-Aminophenyl)[4-(pyrimidin-2-yl)piperazino]methanone; 1-(4-Aminobenzoyl)-4-(pyrimidin-2-yl)piperazine; (4-Aminophenyl)[4-(2-pyrimidinyl)piperazino]-methanone; (4-aminophenyl)[4-(2-pyrimidinyl)piperazino]methanone

Database IDs

• MDL Number: MFCD06659558
• PubChem SID: 162046510
• PubChem CID: 2764093

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.93103445
• LogD (pH = 7.4): 0.9357672
• Log P: 0.93582773
• Molar Refractivity: 82.7891 cm^3
• Polarizability: 29.89012 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 °C; 216°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%