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

• ChemBase ID: 42912
• Molecular Formular: C14H22Cl2N6O
• Molecular Mass: 361.27008
• Monoisotopic Mass: 360.12321471
• SMILES: c1(nc(on1)CC(C)C)c1nc(N2CCNCC2)ncc1.Cl.Cl
• Canonical SMILES: CC(Cc1onc(n1)c1ccnc(n1)N1CCNCC1)C.Cl.Cl
• InChI: InChI=1S/C14H20N6O.2ClH/c1-10(2)9-12-18-13(19-21-12)11-3-4-16-14(17-11)20-7-5-15-6-8-20;;/h3-4,10,15H,5-9H2,1-2H3;2*1H
• InChIKey: KICIEDLNPPZBMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]-2-(piperazin-1-yl)pyrimidine dihydrochloride
• IUPAC Traditional name: 4-[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]-2-(piperazin-1-yl)pyrimidine dihydrochloride
• Synonyms: 4-(5-Isobutyl-1,2,4-oxadiazol-3-yl)-2-piperazin-1-ylpyrimidine dihydrochloride; 4-[5-(2-Methylpropyl)-1,2,4-oxadiazol-3-yl]-2-(piperazin-1-yl)pyrimidine dihydrochloride; 4-(5-Isobutyl-1,2,4-oxadiazol-3-yl)-2-(piperazin-1-yl)pyrimidine dihydrochloride

Database IDs

• MDL Number: MFCD12025835
• PubChem SID: 162047675
• PubChem CID: 45588218

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5637862
• LogD (pH = 7.4): 1.1029598
• Log P: 2.3964539
• Molar Refractivity: 91.7247 cm^3
• Polarizability: 30.54455 Å^3
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: >95%