4-(4-benzylpiperazin-1-yl)-6-chloropyrimidine

• ChemBase ID: 48355
• Molecular Formular: C15H17ClN4
• Molecular Mass: 288.77528
• Monoisotopic Mass: 288.11417424
• SMILES: c1(N2CCN(Cc3ccccc3)CC2)cc(ncn1)Cl
• Canonical SMILES: Clc1ncnc(c1)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C15H17ClN4/c16-14-10-15(18-12-17-14)20-8-6-19(7-9-20)11-13-4-2-1-3-5-13/h1-5,10,12H,6-9,11H2
• InChIKey: NXVNFKBSHXUAIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-benzylpiperazin-1-yl)-6-chloropyrimidine
• IUPAC Traditional name: 4-(4-benzylpiperazin-1-yl)-6-chloropyrimidine
• Synonyms: 4-(4-Benzyl-1-piperazinyl)-6-chloropyrimidine

Database IDs

• CAS Number: 188527-14-2
• MDL Number: MFCD09757032
• PubChem SID: 162053118
• PubChem CID: 18698052

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1278001
• LogD (pH = 7.4): 2.7770493
• Log P: 3.1480515
• Molar Refractivity: 83.9932 cm^3
• Polarizability: 31.203571 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false