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

• ChemBase ID: 61235
• Molecular Formular: C19H19N5
• Molecular Mass: 317.38766
• Monoisotopic Mass: 317.16404563
• SMILES: c1c(nc(nc1C)NC(=N)Nc1ccccc1c1ccccc1)C
• Canonical SMILES: N=C(Nc1ccccc1c1ccccc1)Nc1nc(C)cc(n1)C
• InChI: InChI=1S/C19H19N5/c1-13-12-14(2)22-19(21-13)24-18(20)23-17-11-7-6-10-16(17)15-8-4-3-5-9-15/h3-12H,1-2H3,(H3,20,21,22,23,24)
• InChIKey: XJLAUUGAEXMSTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02817204
• PubChem SID: 162026976
• PubChem CID: 9586756

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.337621
• LogD (pH = 7.4): 3.7863429
• Log P: 3.7965581
• Molar Refractivity: 109.4543 cm^3
• Polarizability: 37.49416 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