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

• ChemBase ID: 74418
• Molecular Formular: C13H14ClN5
• Molecular Mass: 275.73676
• Monoisotopic Mass: 275.09377315
• SMILES: n1c(nc(cc1C)C)NC(=N)Nc1ccc(cc1)Cl
• Canonical SMILES: N=C(Nc1nc(C)cc(n1)C)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C13H14ClN5/c1-8-7-9(2)17-13(16-8)19-12(15)18-11-5-3-10(14)4-6-11/h3-7H,1-2H3,(H3,15,16,17,18,19)
• InChIKey: ANHAWMLUXSUVCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)guanidine
• IUPAC Traditional name: 3-(4-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)guanidine
• Synonyms: N-(4-Chlorophenyl)-N-(4,6-dimethylpyrimidin-2-yl)guanidine

Database IDs

• CAS Number: 16018-51-2
• MDL Number: MFCD01543004
• PubChem SID: 162039337
• PubChem CID: 5726586

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.0861433
• LogD (pH = 7.4): 2.7336097
• Log P: 2.7533774
• Molar Refractivity: 89.1229 cm^3
• Polarizability: 28.36806 Å^3
• Polar Surface Area: 73.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true