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

• ChemBase ID: 42910
• Molecular Formular: C12H18Cl2N6O2
• Molecular Mass: 349.21632
• Monoisotopic Mass: 348.08682921
• SMILES: c1(nc(on1)COC)c1nc(N2CCNCC2)ncc1.Cl.Cl
• Canonical SMILES: COCc1onc(n1)c1ccnc(n1)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C12H16N6O2.2ClH/c1-19-8-10-16-11(17-20-10)9-2-3-14-12(15-9)18-6-4-13-5-7-18;;/h2-3,13H,4-8H2,1H3;2*1H
• InChIKey: PGHCYJAEMDSFJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12025833
• PubChem SID: 162047673
• PubChem CID: 45588214

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.1704733
• LogD (pH = 7.4): -0.503715
• Log P: 0.789744
• Molar Refractivity: 84.4016 cm^3
• Polarizability: 27.672077 Å^3
• Polar Surface Area: 89.2 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%