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

• ChemBase ID: 120736
• Molecular Formular: C14H15ClN4
• Molecular Mass: 274.7487
• Monoisotopic Mass: 274.09852418
• SMILES: n1c(N2CCN(CC2)c2ccccc2)ccnc1Cl
• Canonical SMILES: Clc1nccc(n1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C14H15ClN4/c15-14-16-7-6-13(17-14)19-10-8-18(9-11-19)12-4-2-1-3-5-12/h1-7H,8-11H2
• InChIKey: ZARNWATVDYLGNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(4-phenylpiperazin-1-yl)pyrimidine
• IUPAC Traditional name: 2-chloro-4-(4-phenylpiperazin-1-yl)pyrimidine
• Synonyms: 2-chloro-4-(4-phenylpiperazin-1-yl)pyrimidine

Database IDs

• PubChem SID: 162215089
• PubChem CID: 12026459

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3964753
• LogD (pH = 7.4): 3.3989947
• Log P: 3.3990269
• Molar Refractivity: 79.5116 cm^3
• Polarizability: 29.045033 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true