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

• ChemBase ID: 115847
• Molecular Formular: C9H9N5O
• Molecular Mass: 203.20066
• Monoisotopic Mass: 203.08070993
• SMILES: c1(nc(on1)C1CNC1)c1ncccn1
• Canonical SMILES: N1CC(C1)c1onc(n1)c1ncccn1
• InChI: InChI=1S/C9H9N5O/c1-2-11-7(12-3-1)8-13-9(15-14-8)6-4-10-5-6/h1-3,6,10H,4-5H2
• InChIKey: UJVPMAMZAOMHMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652975
• PubChem SID: 162100850
• PubChem CID: 49657861

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5737638
• LogD (pH = 7.4): -1.1091272
• Log P: 0.59746444
• Molar Refractivity: 74.3867 cm^3
• Polarizability: 19.58246 Å^3
• Polar Surface Area: 76.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.196

Product Information

• Purity: 95+%
• Salt Data: HCl