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1189487-47-5 molecular structure
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ethyl 4-(4-fluorophenyl)-2-(methylsulfanyl)-6-[(1,1,1,3,3,3-2H6)propan-2-yl]pyrimidine-5-carboxylate

ChemBase ID: 169229
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:169229 http://www.chembase.cn/molecule-169229.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-[(1,1,1,3,3,3-2H6)propan-2-yl]pyrimidine-5-carboxylate
IUPAC Traditional name
ethyl 4-(4-fluorophenyl)-2-(methylsulfanyl)-6-[(1,1,1,3,3,3-2H6)propan-2-yl]pyrimidine-5-carboxylate
Synonyms
4-(4-Fluorophenyl)-6-(1-methylethyl)-2-(methylthio)-5-pyrimidinecarboxylic Acid Ethyl Ester
[4-(4-Fluorophenyl)-6-(1-methylethyl)-2-(methylsulfinyl)-5-pyrimidinyl]-ethyl Ester-d6
CAS Number
1189487-47-5
PubChem SID
162263361
PubChem CID
45039282

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC F595732 external link Add to cart
PubChem 45039282 external link
Data Source Data ID Price
TRC
F595732 external link Add to cart Please log in.
Data Source Data ID
PubChem 45039282 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 35.7739 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
Diethyl Ether expand Show data source
Ethyl Acetate expand Show data source
Hexane expand Show data source
Apperance
Sticky solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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