(E)-1-(4,6-dimethylpyrimidin-2-yl)-2-hydroxyguanidine

• ChemBase ID: 60839
• Molecular Formular: C7H11N5O
• Molecular Mass: 181.19514
• Monoisotopic Mass: 181.09636
• SMILES: c1(N/C(=N/O)/N)nc(cc(n1)C)C
• Canonical SMILES: O/N=C(/Nc1nc(C)cc(n1)C)\N
• InChI: InChI=1S/C7H11N5O/c1-4-3-5(2)10-7(9-4)11-6(8)12-13/h3,13H,1-2H3,(H3,8,9,10,11,12)
• InChIKey: DRNSXSPHLSBSGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-1-(4,6-dimethylpyrimidin-2-yl)-2-hydroxyguanidine
• IUPAC Traditional name: (E)-1-(4,6-dimethylpyrimidin-2-yl)-2-hydroxyguanidine
• Synonyms: N-(4,6-Dimethylpyrimidin-2-yl)-N''-hydroxyguanidine

Database IDs

• MDL Number: MFCD19103538
• PubChem SID: 162026580
• PubChem CID: 5765803

CALCULATED PROPERTIES

• Acid pKa: 11.988192
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.040372293
• LogD (pH = 7.4): -0.03796906
• Log P: -0.037926897
• Molar Refractivity: 49.3348 cm^3
• Polarizability: 17.660664 Å^3
• Polar Surface Area: 96.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false