4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidine

• ChemBase ID: 114430
• Molecular Formular: C14H15ClN4
• Molecular Mass: 274.7487
• Monoisotopic Mass: 274.09852418
• SMILES: c1(N2CCN(CC2)c2ccccc2)cc(ncn1)Cl
• Canonical SMILES: Clc1ncnc(c1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C14H15ClN4/c15-13-10-14(17-11-16-13)19-8-6-18(7-9-19)12-4-2-1-3-5-12/h1-5,10-11H,6-9H2
• InChIKey: DAHWQAPHKBOZFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidine
• IUPAC Traditional name: 4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidine
• Synonyms: 4-chloro-6-(4-phenylpiperazin-1-yl)pyrimidine

Database IDs

• MDL Number: MFCD13225005
• PubChem SID: 162099489
• PubChem CID: 45030888

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3117526
• LogD (pH = 7.4): 3.3146613
• Log P: 3.3146985
• Molar Refractivity: 79.8791 cm^3
• Polarizability: 28.983145 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.063

Product Information

• Purity: 95+%