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425394-36-1 molecular structure
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5-chloro-2-methyl-6-(trifluoromethyl)pyrimidin-4-ol

ChemBase ID: 804302
Molecular Formular: C6H4ClF3N2O
Molecular Mass: 212.5569696
Monoisotopic Mass: 211.9964251
SMILES and InChIs

SMILES:
c1(c(nc(nc1C(F)(F)F)C)O)Cl
Canonical SMILES:
Cc1nc(O)c(c(n1)C(F)(F)F)Cl
InChI:
InChI=1S/C6H4ClF3N2O/c1-2-11-4(6(8,9)10)3(7)5(13)12-2/h1H3,(H,11,12,13)
InChIKey:
KSEADAIRTMVYRP-UHFFFAOYSA-N

Cite this record

CBID:804302 http://www.chembase.cn/molecule-804302.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-2-methyl-6-(trifluoromethyl)pyrimidin-4-ol
IUPAC Traditional name
5-chloro-2-methyl-6-(trifluoromethyl)pyrimidin-4-ol
Synonyms
5-CHLORO-4-HYDROXY-2-METHYL-6-TRIFLUOROMETHYL-PYRIMIDINE
CAS Number
425394-36-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O21222 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O21222 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.364675  H Acceptors
H Donor LogD (pH = 5.5) 2.7312665 
LogD (pH = 7.4) 2.7308145  Log P 2.7312722 
Molar Refractivity 40.0476 cm3 Polarizability 14.485934 Å3
Polar Surface Area 46.01 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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