5-chloro-N-{2-[4-(2-ethoxyethyl)-2,3-dimethylphenoxy]ethyl}-6-ethylpyrimidin-4-amine

• ChemBase ID: 177213
• Molecular Formular: C20H28ClN3O2
• Molecular Mass: 377.90822
• Monoisotopic Mass: 377.18700483
• SMILES: c1(c(ccc(c1C)OCCNc1c(c(ncn1)CC)Cl)CCOCC)C
• Canonical SMILES: CCOCCc1ccc(c(c1C)C)OCCNc1ncnc(c1Cl)CC
• InChI: InChI=1S/C20H28ClN3O2/c1-5-17-19(21)20(24-13-23-17)22-10-12-26-18-8-7-16(9-11-25-6-2)14(3)15(18)4/h7-8,13H,5-6,9-12H2,1-4H3,(H,22,23,24)
• InChIKey: ITKAIUGKVKDENI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-{2-[4-(2-ethoxyethyl)-2,3-dimethylphenoxy]ethyl}-6-ethylpyrimidin-4-amine
• IUPAC Traditional name: pyrimidifen
• Synonyms: 5-Chloro-N-[2-[4-(2-ethoxyethyl)-2,3-dimethylphenoxy]ethyl]-6-ethyl-4-pyrimidinamine; Pyrimidifen

Database IDs

• CAS Number: 105779-78-0
• PubChem SID: 164233123
• PubChem CID: 6451139

CALCULATED PROPERTIES

• Acid pKa: 16.878483
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.5807757
• LogD (pH = 7.4): 4.7425404
• Log P: 4.74506
• Molar Refractivity: 108.9581 cm^3
• Polarizability: 40.647747 Å^3
• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P997300

Pyrimidifen is used as pesticide.

REFERENCES

• Gerssen, A., et al.: Anal. Bioanal. Chem., 394, 1213 (2009)
• Wong, J., et al.: J. Agric. Food Chem., 58, 5897 (2009)