ethyl 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate

C15H13F3N2O2S — CID 801751

IUPACethyl 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1
InChIInChI=1S/C15H13F3N2O2S/c1-2-22-13(21)9-23-14-19-11(10-6-4-3-5-7-10)8-12(20-14)15(16,17)18/h3-8H,2,9H2,1H3
InChIKeyUIGRMPPDAXQVHB-UHFFFAOYSA-N
MW342.34 g/mol
LogP3.82
Rot. Bonds5

About ethyl 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate

ethyl 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate (PubChem CID 801751) has the molecular formula C15H13F3N2O2S and a molecular weight of 342.34 g/mol. Its IUPAC name is ethyl 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate
PubChem CID801751
Molecular FormulaC15H13F3N2O2S
Molecular Weight342.34 g/mol
Exact Mass342.06
IUPAC Nameethyl 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1
InChIInChI=1S/C15H13F3N2O2S/c1-2-22-13(21)9-23-14-19-11(10-6-4-3-5-7-10)8-12(20-14)15(16,17)18/h3-8H,2,9H2,1H3
InChIKeyUIGRMPPDAXQVHB-UHFFFAOYSA-N
XLogP3.82
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-Fluorobenzyl)sulfanyl]-4,6-dimethylpyrimidine
CID 823852
2-Methoxy-4-phenyl-6-(trifluoromethyl)pyrimidine
CID 891604
Ethyl {[4-phenyl-6-(trifluoromethyl)-2-pyrimidinyl]sulfonyl}acetate
CID 1151859
2-[[4-(4-Fluorophenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfonyl]acetic acid ethyl ester
CID 2980973
2-Methylsulfonyl-4-phenyl-6-(trifluoromethyl)pyrimidine
CID 3236803
{[4-Phenyl-6-(trifluoromethyl)pyrimidin-2-yl]-thio}acetic acid
CID 801748
Acetic acid, ((4-methyl-6-phenyl-2-pyrimidinyl)thio)-
CID 612222
2-[2-(Carboxymethylthio)-6-phenylpyrimidin-4-ylthio]acetic acid
CID 2772554
Methyl {[4-(4-fluorophenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}acetate
CID 713749
[4-(4-Fluoro-phenyl)-6-trifluoromethyl-pyrimidin-2-ylsulfanyl]-acetic acid isopropyl ester
CID 993296
N-benzyl-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylacetamide
CID 993299
1-Morpholin-4-yl-2-(4-phenyl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-ethanone
CID 1140843

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate (CID 801751) is ethyl 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate is CCOC(=O)CSc1nc(-c2ccccc2)cc(C(F)(F)F)n1.
What is the InChIKey of ethyl 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate?
The InChIKey is UIGRMPPDAXQVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O2S/c1-2-22-13(21)9-23-14-19-11(10-6-4-3-5-7-10)8-12(20-14)15(16,17)18/h3-8H,2,9H2,1H3.
What are the key properties of ethyl 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate?
ethyl 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate has a molecular weight of 342.34 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 801751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).