4-phenyl-2-(piperazin-1-yl)pyrimidine hydrochloride

• ChemBase ID: 811153
• Molecular Formular: C14H17ClN4
• Molecular Mass: 276.76458
• Monoisotopic Mass: 276.11417424
• SMILES: Cl.C1CN(CCN1)c1nc(ccn1)c1ccccc1
• Canonical SMILES: N1CCN(CC1)c1nccc(n1)c1ccccc1.Cl
• InChI: InChI=1S/C14H16N4.ClH/c1-2-4-12(5-3-1)13-6-7-16-14(17-13)18-10-8-15-9-11-18;/h1-7,15H,8-11H2;1H
• InChIKey: KKDNCVGDICKAAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-2-(piperazin-1-yl)pyrimidine hydrochloride
• IUPAC Traditional name: 4-phenyl-2-(piperazin-1-yl)pyrimidine hydrochloride
• Synonyms: 4-(4-PHENYL-PYRIMIDIN-2-YL)-PIPERAZINE HCL

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5799708
• LogD (pH = 7.4): 1.028444
• Log P: 2.3337126
• Molar Refractivity: 72.6165 cm^3
• Polarizability: 28.83851 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%