4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(piperazin-1-yl)pyrimidine dihydrochloride

• ChemBase ID: 44728
• Molecular Formular: C11H16Cl2N6O
• Molecular Mass: 319.19034
• Monoisotopic Mass: 318.07626452
• SMILES: c1(nc(on1)C)c1nc(N2CCNCC2)ncc1.Cl.Cl
• Canonical SMILES: Cc1onc(n1)c1ccnc(n1)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C11H14N6O.2ClH/c1-8-14-10(16-18-8)9-2-3-13-11(15-9)17-6-4-12-5-7-17;;/h2-3,12H,4-7H2,1H3;2*1H
• InChIKey: WKVMPUXKJVXMPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(piperazin-1-yl)pyrimidine dihydrochloride
• IUPAC Traditional name: 4-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(piperazin-1-yl)pyrimidine dihydrochloride
• Synonyms: 4-(5-Methyl-1,2,4-oxadiazol-3-yl)-2-piperazin-1-ylpyrimidine dihydrochloride; 4-(5-Methyl-1,2,4-oxadiazol-3-yl)-2-(piperazin-1-yl)pyrimidine dihydrochloride

Database IDs

• MDL Number: MFCD12025944
• PubChem SID: 162049491
• PubChem CID: 45588451

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9409281
• LogD (pH = 7.4): -0.27418333
• Log P: 1.0193138
• Molar Refractivity: 77.9482 cm^3
• Polarizability: 25.038776 Å^3
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: >95%