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

• ChemBase ID: 61210
• Molecular Formular: C13H14ClN5
• Molecular Mass: 275.73676
• Monoisotopic Mass: 275.09377315
• SMILES: c1c(nc(nc1C)NC(=N)Nc1cc(ccc1)Cl)C
• Canonical SMILES: N=C(Nc1nc(C)cc(n1)C)Nc1cccc(c1)Cl
• InChI: InChI=1S/C13H14ClN5/c1-8-6-9(2)17-13(16-8)19-12(15)18-11-5-3-4-10(14)7-11/h3-7H,1-2H3,(H3,15,16,17,18,19)
• InChIKey: FPVMOLBHYYLCCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01543001
• PubChem SID: 162026951
• PubChem CID: 5726576

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.1184006
• LogD (pH = 7.4): 2.7353985
• Log P: 2.7533774
• Molar Refractivity: 89.1229 cm^3
• Polarizability: 28.378466 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