2-chloro-5-fluoro-4-(piperazin-1-yl)pyrimidine dihydrochloride

• ChemBase ID: 71974
• Molecular Formular: C8H12Cl3FN4
• Molecular Mass: 289.5650832
• Monoisotopic Mass: 288.01115766
• SMILES: c1nc(nc(c1F)N1CCNCC1)Cl.Cl.Cl
• Canonical SMILES: Fc1cnc(nc1N1CCNCC1)Cl.Cl.Cl
• InChI: InChI=1S/C8H10ClFN4.2ClH/c9-8-12-5-6(10)7(13-8)14-3-1-11-2-4-14;;/h5,11H,1-4H2;2*1H
• InChIKey: IBNNDSFEEAARAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-fluoro-4-(piperazin-1-yl)pyrimidine dihydrochloride
• IUPAC Traditional name: 2-chloro-5-fluoro-4-(piperazin-1-yl)pyrimidine dihydrochloride
• Synonyms: 2-Chloro-5-fluoro-4-piperazin-1-ylpyrimidine dihydrochloride

Database IDs

• PubChem SID: 162103839
• PubChem CID: 71299923

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6397634
• LogD (pH = 7.4): -0.02670407
• Log P: 1.2675607
• Molar Refractivity: 53.9348 cm^3
• Polarizability: 19.626534 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT