2-[5-(piperidin-2-yl)-1,2,4-oxadiazol-3-yl]pyrimidine

• ChemBase ID: 272593
• Molecular Formular: C11H13N5O
• Molecular Mass: 231.25382
• Monoisotopic Mass: 231.11201006
• SMILES: n1c(noc1C1NCCCC1)c1ncccn1
• Canonical SMILES: C1CCC(NC1)c1onc(n1)c1ncccn1
• InChI: InChI=1S/C11H13N5O/c1-2-5-12-8(4-1)11-15-10(16-17-11)9-13-6-3-7-14-9/h3,6-8,12H,1-2,4-5H2
• InChIKey: CWBQBSJQFNMMIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12093734
• PubChem SID: 164328503
• PubChem CID: 43622172

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.37188962
• LogD (pH = 7.4): 1.2470186
• Log P: 1.5822662
• Molar Refractivity: 83.4867 cm^3
• Polarizability: 23.316162 Å^3
• Polar Surface Area: 76.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.225

Product Information

• Purity: 95%