4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidine

• ChemBase ID: 114433
• Molecular Formular: C14H14Cl2N4
• Molecular Mass: 309.19376
• Monoisotopic Mass: 308.05955183
• SMILES: c1(N2CCN(c3ccc(cc3)Cl)CC2)cc(ncn1)Cl
• Canonical SMILES: Clc1ccc(cc1)N1CCN(CC1)c1ncnc(c1)Cl
• InChI: InChI=1S/C14H14Cl2N4/c15-11-1-3-12(4-2-11)19-5-7-20(8-6-19)14-9-13(16)17-10-18-14/h1-4,9-10H,5-8H2
• InChIKey: VTMJQNRWADYQPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidine
• IUPAC Traditional name: 4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidine
• Synonyms: 4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidine

Database IDs

• MDL Number: MFCD16652773
• PubChem SID: 162099423
• PubChem CID: 45496268

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9174564
• LogD (pH = 7.4): 3.918727
• Log P: 3.9187431
• Molar Refractivity: 84.6839 cm^3
• Polarizability: 30.865492 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.655

Product Information

• Purity: 95+%