ethyl 2-[4-[3-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-yl]sulfanylacetate

C14H12F3N3O2S — CID 58904930

IUPACethyl 2-[4-[3-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nccc(-c2ncccc2C(F)(F)F)n1
InChIInChI=1S/C14H12F3N3O2S/c1-2-22-11(21)8-23-13-19-7-5-10(20-13)12-9(14(15,16)17)4-3-6-18-12/h3-7H,2,8H2,1H3
InChIKeyGDGRWBMMFFAYKF-UHFFFAOYSA-N
MW343.33 g/mol
LogP3.21
Rot. Bonds5

About ethyl 2-[4-[3-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-yl]sulfanylacetate

ethyl 2-[4-[3-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-yl]sulfanylacetate (PubChem CID 58904930) has the molecular formula C14H12F3N3O2S and a molecular weight of 343.33 g/mol. Its IUPAC name is ethyl 2-[4-[3-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-yl]sulfanylacetate
PubChem CID58904930
Molecular FormulaC14H12F3N3O2S
Molecular Weight343.33 g/mol
Exact Mass343.06
IUPAC Nameethyl 2-[4-[3-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nccc(-c2ncccc2C(F)(F)F)n1
InChIInChI=1S/C14H12F3N3O2S/c1-2-22-11(21)8-23-13-19-7-5-10(20-13)12-9(14(15,16)17)4-3-6-18-12/h3-7H,2,8H2,1H3
InChIKeyGDGRWBMMFFAYKF-UHFFFAOYSA-N
XLogP3.21
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-{[2-(2-Pyridinyl)-6-(trifluoromethyl)-4-pyrimidinyl]sulfanyl}acetic acid
CID 1475721
Ethyl 2-{[2-(2-pyridinyl)-6-(trifluoromethyl)-4-pyrimidinyl]sulfanyl}acetate
CID 1475726
Ethyl {[4-phenyl-6-(trifluoromethyl)-2-pyrimidinyl]sulfonyl}acetate
CID 1151859
Ethyl 3-oxo-4-{[4-(3-pyridinyl)-2-pyrimidinyl]sulfanyl}butanoate
CID 608806
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
Methyl 2-{[2-(2-pyridinyl)-6-(trifluoromethyl)-4-pyrimidinyl]sulfanyl}acetate
CID 1475715
Ethyl 2-[(5-phenyl-2-pyrimidinyl)sulfanyl]acetate
CID 1483987
Ethyl 2-[(5-phenyl-2-pyrimidinyl)sulfanyl]propanoate
CID 3606210
Cyto6A8
CID 2824275
2-(Methylthio)-4-(pyridin-3-yl)pyrimidine
CID 2824288
Methyl 2-((4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl)thio)acetate
CID 801750

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[4-[3-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-yl]sulfanylacetate (CID 58904930) is ethyl 2-[4-[3-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[4-[3-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[4-[3-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-yl]sulfanylacetate is CCOC(=O)CSc1nccc(-c2ncccc2C(F)(F)F)n1.
What is the InChIKey of ethyl 2-[4-[3-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-yl]sulfanylacetate?
The InChIKey is GDGRWBMMFFAYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O2S/c1-2-22-11(21)8-23-13-19-7-5-10(20-13)12-9(14(15,16)17)4-3-6-18-12/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 2-[4-[3-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-yl]sulfanylacetate?
ethyl 2-[4-[3-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-yl]sulfanylacetate has a molecular weight of 343.33 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 58904930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).