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

• ChemBase ID: 42911
• Molecular Formular: C12H18Cl2N6O
• Molecular Mass: 333.21692
• Monoisotopic Mass: 332.09191459
• SMILES: c1(nc(on1)CC)c1nc(N2CCNCC2)ncc1.Cl.Cl
• Canonical SMILES: CCc1onc(n1)c1ccnc(n1)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C12H16N6O.2ClH/c1-2-10-16-11(17-19-10)9-3-4-14-12(15-9)18-7-5-13-6-8-18;;/h3-4,13H,2,5-8H2,1H3;2*1H
• InChIKey: UVNZWCPOIUWPNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12025834
• PubChem SID: 162047674
• PubChem CID: 45588216

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2919565
• LogD (pH = 7.4): 0.37478915
• Log P: 1.6682837
• Molar Refractivity: 82.5751 cm^3
• Polarizability: 26.872568 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%