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

• ChemBase ID: 62003
• Molecular Formular: C12H17Cl2N5O
• Molecular Mass: 318.20228
• Monoisotopic Mass: 317.08101555
• SMILES: c1(nc(on1)C)c1c(ncnc1)C1CNCCC1.Cl.Cl
• Canonical SMILES: Cc1onc(n1)c1cncnc1C1CCCNC1.Cl.Cl
• InChI: InChI=1S/C12H15N5O.2ClH/c1-8-16-12(17-18-8)10-6-14-7-15-11(10)9-3-2-4-13-5-9;;/h6-7,9,13H,2-5H2,1H3;2*1H
• InChIKey: CILNHNHANQEAFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-methyl-1,2,4-oxadiazol-3-yl)-4-(piperidin-3-yl)pyrimidine dihydrochloride
• IUPAC Traditional name: 5-(5-methyl-1,2,4-oxadiazol-3-yl)-4-(piperidin-3-yl)pyrimidine dihydrochloride
• Synonyms: 5-(5-Methyl-[1,2,4]oxadiazol-3-yl)-4-piperidin-3-yl-pyrimidine dihydrochloride

Database IDs

• MDL Number: MFCD21605775
• PubChem SID: 162027742
• PubChem CID: 71298540

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6134975
• LogD (pH = 7.4): -1.6399893
• Log P: 0.706149
• Molar Refractivity: 78.0593 cm^3
• Polarizability: 25.63862 Å^3
• Polar Surface Area: 76.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false