[3-(pyrimidin-2-yl)-5,6-dihydro-4H-1,2,4-oxadiazin-6-yl]methanol

• ChemBase ID: 268601
• Molecular Formular: C8H10N4O2
• Molecular Mass: 194.1906
• Monoisotopic Mass: 194.08037558
• SMILES: C1(=NOC(CN1)CO)c1ncccn1
• Canonical SMILES: OCC1CNC(=NO1)c1ncccn1
• InChI: InChI=1S/C8H10N4O2/c13-5-6-4-11-8(12-14-6)7-9-2-1-3-10-7/h1-3,6,13H,4-5H2,(H,11,12)
• InChIKey: WNDGXFNSXXPFME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(pyrimidin-2-yl)-5,6-dihydro-4H-1,2,4-oxadiazin-6-yl]methanol
• IUPAC Traditional name: [3-(pyrimidin-2-yl)-5,6-dihydro-4H-1,2,4-oxadiazin-6-yl]methanol
• Synonyms: [3-(pyrimidin-2-yl)-5,6-dihydro-4H-1,2,4-oxadiazin-6-yl]methanol

Database IDs

• MDL Number: MFCD16817416
• PubChem SID: 164324511
• PubChem CID: 50990673

CALCULATED PROPERTIES

• Acid pKa: 14.545267
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.28985232
• LogD (pH = 7.4): -0.28984895
• Log P: -0.2898489
• Molar Refractivity: 48.6558 cm^3
• Polarizability: 18.432524 Å^3
• Polar Surface Area: 79.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.288

Product Information

• Purity: 95%