ethyl 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]oxyacetate

C13H11F3N2O3S — CID 822162

IUPACethyl 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]oxyacetate
SMILESCCOC(=O)COc1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIInChI=1S/C13H11F3N2O3S/c1-2-20-11(19)7-21-12-17-8(9-4-3-5-22-9)6-10(18-12)13(14,15)16/h3-6H,2,7H2,1H3
InChIKeyIXEIUUBLKCXHLC-UHFFFAOYSA-N
MW332.30 g/mol
LogP3.17
Rot. Bonds5

About ethyl 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]oxyacetate

ethyl 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]oxyacetate (PubChem CID 822162) has the molecular formula C13H11F3N2O3S and a molecular weight of 332.30 g/mol. Its IUPAC name is ethyl 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]oxyacetate
PubChem CID822162
Molecular FormulaC13H11F3N2O3S
Molecular Weight332.30 g/mol
Exact Mass332.04
IUPAC Nameethyl 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]oxyacetate
SMILESCCOC(=O)COc1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIInChI=1S/C13H11F3N2O3S/c1-2-20-11(19)7-21-12-17-8(9-4-3-5-22-9)6-10(18-12)13(14,15)16/h3-6H,2,7H2,1H3
InChIKeyIXEIUUBLKCXHLC-UHFFFAOYSA-N
XLogP3.17
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate
CID 134201900
4-[4-(2-Thienyl)-6-(trifluoromethyl)-2-pyrimidinyl]morpholine
CID 756560
Ethyl 4-[4-(2-thienyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazinecarboxylate
CID 2990464
2-((4-(Thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl)thio)acetic acid
CID 777466
Methyl 4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfinylbutanoate
CID 134201983
3-[4-Thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfinylpropanoic acid
CID 134202214
Methyl 4-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylbutanoate
CID 134201951
Ethyl 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfinylpropanoate
CID 134202215
4-(2-Thienyl)-6-(trifluoromethyl)-2-pyrimidinamine
CID 295814
Methyl 2-((4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl)thio)acetate
CID 777573
N-(prop-2-en-1-yl)-2-{[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]oxy}acetamide
CID 3148162
1-[(Propan-2-ylideneamino)oxy]-3-{[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}propan-1-one
CID 17381986

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]oxyacetate?
The IUPAC name of ethyl 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]oxyacetate (CID 822162) is ethyl 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]oxyacetate?
The canonical SMILES for ethyl 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]oxyacetate is CCOC(=O)COc1nc(-c2cccs2)cc(C(F)(F)F)n1.
What is the InChIKey of ethyl 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]oxyacetate?
The InChIKey is IXEIUUBLKCXHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3S/c1-2-20-11(19)7-21-12-17-8(9-4-3-5-22-9)6-10(18-12)13(14,15)16/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]oxyacetate?
ethyl 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]oxyacetate has a molecular weight of 332.30 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]oxyacetate is sourced from PubChem (CID 822162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).