2-(piperazin-1-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidine dihydrochloride

• ChemBase ID: 42916
• Molecular Formular: C11H13Cl2F3N6O
• Molecular Mass: 373.1617296
• Monoisotopic Mass: 372.04799909
• SMILES: c1(nc(no1)c1nc(N2CCNCC2)ncc1)C(F)(F)F.Cl.Cl
• Canonical SMILES: FC(c1onc(n1)c1ccnc(n1)N1CCNCC1)(F)F.Cl.Cl
• InChI: InChI=1S/C11H11F3N6O.2ClH/c12-11(13,14)9-18-8(19-21-9)7-1-2-16-10(17-7)20-5-3-15-4-6-20;;/h1-2,15H,3-6H2;2*1H
• InChIKey: ZCDPGVADUIKJBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidine dihydrochloride
• IUPAC Traditional name: 2-(piperazin-1-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidine dihydrochloride
• Synonyms: 2-(Piperazin-1-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidine dihydrochloride; 2-Piperazin-1-yl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidine dihydrochloride

Database IDs

• MDL Number: MFCD12025837
• PubChem SID: 162047679
• PubChem CID: 45588222

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.87616587
• LogD (pH = 7.4): 0.7906078
• Log P: 2.084023
• Molar Refractivity: 78.9584 cm^3
• Polarizability: 24.603123 Å^3
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%