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

• ChemBase ID: 61233
• Molecular Formular: C15H19N5
• Molecular Mass: 269.34486
• Monoisotopic Mass: 269.16404563
• SMILES: c1c(nc(nc1C)NC(=N)Nc1cccc(c1C)C)C
• Canonical SMILES: N=C(Nc1cccc(c1C)C)Nc1nc(C)cc(n1)C
• InChI: InChI=1S/C15H19N5/c1-9-6-5-7-13(12(9)4)19-14(16)20-15-17-10(2)8-11(3)18-15/h5-8H,1-4H3,(H3,16,17,18,19,20)
• InChIKey: HFOKJZVPXJPGRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01563512
• PubChem SID: 162026974
• PubChem CID: 9594035

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.111757
• LogD (pH = 7.4): 3.1196342
• Log P: 3.1761754
• Molar Refractivity: 94.4005 cm^3
• Polarizability: 30.029379 Å^3
• Polar Surface Area: 73.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false