N'-hydroxy-N-(pyrimidin-2-yl)methanimidamide

• ChemBase ID: 79285
• Molecular Formular: C5H6N4O
• Molecular Mass: 138.12734
• Monoisotopic Mass: 138.05416083
• SMILES: N(c1ncccn1)/C=N/O
• Canonical SMILES: O/N=C/Nc1ncccn1
• InChI: InChI=1S/C5H6N4O/c10-9-4-8-5-6-2-1-3-7-5/h1-4,10H,(H,6,7,8,9)
• InChIKey: HMKDMKVIHYVPHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-hydroxy-N-(pyrimidin-2-yl)methanimidamide
• IUPAC Traditional name: N'-hydroxy-N-(pyrimidin-2-yl)methanimidamide
• Synonyms: N'-hydroxy-N-pyrimidin-2-yliminoformamide

Database IDs

• MDL Number: MFCD00828957
• PubChem SID: 162044048
• PubChem CID: 9582119

CALCULATED PROPERTIES

• Acid pKa: 10.244188
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.07301905
• LogD (pH = 7.4): -0.073606044
• Log P: -0.07298708
• Molar Refractivity: 36.8625 cm^3
• Polarizability: 12.997985 Å^3
• Polar Surface Area: 70.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true