4-(4-benzylpiperazin-1-yl)-6-chloro-2-methylpyrimidine

• ChemBase ID: 44590
• Molecular Formular: C16H19ClN4
• Molecular Mass: 302.80186
• Monoisotopic Mass: 302.12982431
• SMILES: c1(nc(nc(c1)Cl)C)N1CCN(Cc2ccccc2)CC1
• Canonical SMILES: Clc1cc(nc(n1)C)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C16H19ClN4/c1-13-18-15(17)11-16(19-13)21-9-7-20(8-10-21)12-14-5-3-2-4-6-14/h2-6,11H,7-10,12H2,1H3
• InChIKey: IOKPDSNVJVSREP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-benzylpiperazin-1-yl)-6-chloro-2-methylpyrimidine
• IUPAC Traditional name: 4-(4-benzylpiperazin-1-yl)-6-chloro-2-methylpyrimidine
• Synonyms: 4-(4-Benzylpiperazino)-6-chloro-2-methylpyrimidine

Database IDs

• MDL Number: MFCD09972243
• PubChem SID: 162049353
• PubChem CID: 25918905

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7340997
• LogD (pH = 7.4): 3.4023516
• Log P: 3.7942727
• Molar Refractivity: 88.6176 cm^3
• Polarizability: 32.96809 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96 °C; 94-96°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%