3-(pyrimidin-2-yl)-4,5-dihydro-1,2,4-oxadiazol-5-one

• ChemBase ID: 266838
• Molecular Formular: C6H4N4O2
• Molecular Mass: 164.12156
• Monoisotopic Mass: 164.03342539
• SMILES: c1([nH]c(=O)on1)c1ncccn1
• Canonical SMILES: O=c1onc([nH]1)c1ncccn1
• InChI: InChI=1S/C6H4N4O2/c11-6-9-5(10-12-6)4-7-2-1-3-8-4/h1-3H,(H,9,10,11)
• InChIKey: NEMHIHAGDKMIKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrimidin-2-yl)-4,5-dihydro-1,2,4-oxadiazol-5-one
• IUPAC Traditional name: 3-(pyrimidin-2-yl)-4H-1,2,4-oxadiazol-5-one
• Synonyms: 3-(pyrimidin-2-yl)-4,5-dihydro-1,2,4-oxadiazol-5-one

Database IDs

• MDL Number: MFCD12815757
• PubChem SID: 164322748
• PubChem CID: 47002841

CALCULATED PROPERTIES

• Acid pKa: 8.585294
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5525966
• LogD (pH = 7.4): 0.52789825
• Log P: 0.55292284
• Molar Refractivity: 38.2115 cm^3
• Polarizability: 14.264768 Å^3
• Polar Surface Area: 76.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): -0.865

Product Information

• Purity: 95%