5-[(1E)-1-(hydroxyimino)ethyl]-4-methylpyrimidin-2-amine

• ChemBase ID: 256451
• Molecular Formular: C7H10N4O
• Molecular Mass: 166.1805
• Monoisotopic Mass: 166.08546096
• SMILES: c1(c(nc(nc1)N)C)/C(=N/O)/C
• Canonical SMILES: O/N=C(/c1cnc(nc1C)N)\C
• InChI: InChI=1S/C7H10N4O/c1-4-6(5(2)11-12)3-9-7(8)10-4/h3,12H,1-2H3,(H2,8,9,10)/b11-5+
• InChIKey: BVEHPLGWBSQSDU-VZUCSPMQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1E)-1-(hydroxyimino)ethyl]-4-methylpyrimidin-2-amine
• IUPAC Traditional name: 5-[(1E)-1-(hydroxyimino)ethyl]-4-methylpyrimidin-2-amine
• Synonyms: 1-(2-amino-4-methylpyrimidin-5-yl)ethanone oxime

Database IDs

• MDL Number: MFCD10686898
• PubChem SID: 164312361
• PubChem CID: 43810641

CALCULATED PROPERTIES

• Acid pKa: 10.260913
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.40955135
• LogD (pH = 7.4): -0.40260667
• Log P: -0.401907
• Molar Refractivity: 46.1847 cm^3
• Polarizability: 16.568554 Å^3
• Polar Surface Area: 84.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.368

Product Information

• Purity: 95%