1-(4,6-dimethylpyrimidin-2-yl)-3-(2-hydroxyphenyl)guanidine

• ChemBase ID: 61227
• Molecular Formular: C13H15N5O
• Molecular Mass: 257.2911
• Monoisotopic Mass: 257.12766013
• SMILES: c1c(nc(nc1C)NC(=N)Nc1ccccc1O)C
• Canonical SMILES: N=C(Nc1ccccc1O)Nc1nc(C)cc(n1)C
• InChI: InChI=1S/C13H15N5O/c1-8-7-9(2)16-13(15-8)18-12(14)17-10-5-3-4-6-11(10)19/h3-7,19H,1-2H3,(H3,14,15,16,17,18)
• InChIKey: GSDHDYJUBPKASA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,6-dimethylpyrimidin-2-yl)-3-(2-hydroxyphenyl)guanidine
• IUPAC Traditional name: 1-(4,6-dimethylpyrimidin-2-yl)-3-(2-hydroxyphenyl)guanidine
• Synonyms: N-(4,6-Dimethylpyrimidin-2-yl)-N'-(2-hydroxyphenyl)guanidine

Database IDs

• MDL Number: MFCD01947470
• PubChem SID: 162026968
• PubChem CID: 5728517

CALCULATED PROPERTIES

• Acid pKa: 9.685295
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.2646189
• LogD (pH = 7.4): 1.8282794
• Log P: 1.8457674
• Molar Refractivity: 86.299 cm^3
• Polarizability: 27.113857 Å^3
• Polar Surface Area: 93.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false