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105779-78-0 molecular structure
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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 and InChIs

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

Cite this record

CBID:177213 http://www.chembase.cn/molecule-177213.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
105779-78-0
PubChem SID
164233123
PubChem CID
6451139

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P997300 external link Add to cart
PubChem 6451139 external link
Data Source Data ID Price
TRC
P997300 external link Add to cart Please log in.
Data Source Data ID
PubChem 6451139 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.878483  H Acceptors
H Donor LogD (pH = 5.5) 4.5807757 
LogD (pH = 7.4) 4.7425404  Log P 4.74506 
Molar Refractivity 108.9581 cm3 Polarizability 40.647747 Å3
Polar Surface Area 56.27 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P997300 external link
Pyrimidifen is used as pesticide.

REFERENCES

REFERENCES

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

PATENTS

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INTERNET

INTERNET

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