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147118-27-2 molecular structure
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ethyl 4-(4-fluorophenyl)-2-(methylsulfanyl)-6-(propan-2-yl)pyrimidine-5-carboxylate

ChemBase ID: 168576
Molecular Formular: C17H19FN2O2S
Molecular Mass: 334.4083632
Monoisotopic Mass: 334.11512708
SMILES and InChIs

SMILES:
n1c(nc(c(c1c1ccc(cc1)F)C(=O)OCC)C(C)C)SC
Canonical SMILES:
CCOC(=O)c1c(nc(nc1C(C)C)SC)c1ccc(cc1)F
InChI:
InChI=1S/C17H19FN2O2S/c1-5-22-16(21)13-14(10(2)3)19-17(23-4)20-15(13)11-6-8-12(18)9-7-11/h6-10H,5H2,1-4H3
InChIKey:
GWYKHRDRVZCVAW-UHFFFAOYSA-N

Cite this record

CBID:168576 http://www.chembase.cn/molecule-168576.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-(4-fluorophenyl)-2-(methylsulfanyl)-6-(propan-2-yl)pyrimidine-5-carboxylate
IUPAC Traditional name
ethyl 4-(4-fluorophenyl)-6-isopropyl-2-(methylsulfanyl)pyrimidine-5-carboxylate
Synonyms
4-(4-Fluorophenyl)-6-(1-methylethyl)-2-(methylthio)-5-pyrimidinecarboxylic Acid Ethyl Ester
Ethyl 4-(4-Fluorophenyl)-6-isopropyl-2-methylthiopyrimidine-5-carboxylate
CAS Number
147118-27-2
PubChem SID
162262708
PubChem CID
21713222

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E917935 external link Add to cart
PubChem 21713222 external link
Data Source Data ID Price
TRC
E917935 external link Add to cart Please log in.
Data Source Data ID
PubChem 21713222 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.2676  LogD (pH = 7.4) 5.267692 
Log P 5.2676935  Molar Refractivity 90.9746 cm3
Polarizability 35.773083 Å3 Polar Surface Area 52.08 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - E917935 external link
An intermediate of Rosuvastatin (R700500).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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