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

• ChemBase ID: 61228
• Molecular Formular: C15H19N5
• Molecular Mass: 269.34486
• Monoisotopic Mass: 269.16404563
• SMILES: c1c(nc(nc1C)NC(=N)Nc1ccccc1CC)C
• Canonical SMILES: CCc1ccccc1NC(=N)Nc1nc(C)cc(n1)C
• InChI: InChI=1S/C15H19N5/c1-4-12-7-5-6-8-13(12)19-14(16)20-15-17-10(2)9-11(3)18-15/h5-9H,4H2,1-3H3,(H3,16,17,18,19,20)
• InChIKey: MNXHLAITEKXHPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01975776
• PubChem SID: 162026969
• PubChem CID: 5728993

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9757377
• LogD (pH = 7.4): 3.0407088
• Log P: 3.1073227
• Molar Refractivity: 93.9603 cm^3
• Polarizability: 30.106428 Å^3
• Polar Surface Area: 73.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false