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

• ChemBase ID: 61231
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: c1c(nc(nc1C)NC(=N)Nc1ccccc1OCCC)C
• Canonical SMILES: CCCOc1ccccc1NC(=N)Nc1nc(C)cc(n1)C
• InChI: InChI=1S/C16H21N5O/c1-4-9-22-14-8-6-5-7-13(14)20-15(17)21-16-18-11(2)10-12(3)19-16/h5-8,10H,4,9H2,1-3H3,(H3,17,18,19,20,21)
• InChIKey: GVWSSDQYLQCLPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01957595
• PubChem SID: 162026972
• PubChem CID: 9586354

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.325373
• LogD (pH = 7.4): 2.8573387
• Log P: 2.8709917
• Molar Refractivity: 100.0539 cm^3
• Polarizability: 32.702705 Å^3
• Polar Surface Area: 82.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false