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425394-59-8 molecular structure
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4-chloro-5-methyl-6-(trifluoromethyl)pyrimidine

ChemBase ID: 804309
Molecular Formular: C6H4ClF3N2
Molecular Mass: 196.5575696
Monoisotopic Mass: 196.00151048
SMILES and InChIs

SMILES:
c1(c(ncnc1C(F)(F)F)Cl)C
Canonical SMILES:
Clc1ncnc(c1C)C(F)(F)F
InChI:
InChI=1S/C6H4ClF3N2/c1-3-4(6(8,9)10)11-2-12-5(3)7/h2H,1H3
InChIKey:
HXNLVHINCRXDJU-UHFFFAOYSA-N

Cite this record

CBID:804309 http://www.chembase.cn/molecule-804309.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-5-methyl-6-(trifluoromethyl)pyrimidine
IUPAC Traditional name
4-chloro-5-methyl-6-(trifluoromethyl)pyrimidine
Synonyms
4-CHLORO-5-METHYL-6-TRIFLUOROMETHYLPYRIMIDINE
CAS Number
425394-59-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O21232 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O21232 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6510775  LogD (pH = 7.4) 2.6510775 
Log P 2.6510775  Molar Refractivity 39.2313 cm3
Polarizability 13.749837 Å3 Polar Surface Area 25.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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