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

• ChemBase ID: 61239
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: c1c(nc(nc1C)NC(=N)Nc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(ccc1OC)NC(=N)Nc1nc(C)cc(n1)C
• InChI: InChI=1S/C15H19N5O2/c1-9-7-10(2)18-15(17-9)20-14(16)19-11-5-6-12(21-3)13(8-11)22-4/h5-8H,1-4H3,(H3,16,17,18,19,20)
• InChIKey: BRNDCVZHQYAEHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01542998
• PubChem SID: 162026980
• PubChem CID: 5726582

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.1630911
• LogD (pH = 7.4): 1.814011
• Log P: 1.8339901
• Molar Refractivity: 97.2445 cm^3
• Polarizability: 31.553392 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false