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

C16H15F3N2O3S — CID 993326

IUPACethyl 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H15F3N2O3S/c1-3-24-14(22)9-25-15-20-12(8-13(21-15)16(17,18)19)10-4-6-11(23-2)7-5-10/h4-8H,3,9H2,1-2H3
InChIKeyXWRITNXJPLGAGZ-UHFFFAOYSA-N
MW372.37 g/mol
LogP3.83
Rot. Bonds6

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

ethyl 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate (PubChem CID 993326) has the molecular formula C16H15F3N2O3S and a molecular weight of 372.37 g/mol. Its IUPAC name is ethyl 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate
PubChem CID993326
Molecular FormulaC16H15F3N2O3S
Molecular Weight372.37 g/mol
Exact Mass372.08
IUPAC Nameethyl 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H15F3N2O3S/c1-3-24-14(22)9-25-15-20-12(8-13(21-15)16(17,18)19)10-4-6-11(23-2)7-5-10/h4-8H,3,9H2,1-2H3
InChIKeyXWRITNXJPLGAGZ-UHFFFAOYSA-N
XLogP3.83
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate (CID 993326) is ethyl 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate is CCOC(=O)CSc1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)n1.
What is the InChIKey of ethyl 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate?
The InChIKey is XWRITNXJPLGAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O3S/c1-3-24-14(22)9-25-15-20-12(8-13(21-15)16(17,18)19)10-4-6-11(23-2)7-5-10/h4-8H,3,9H2,1-2H3.
What are the key properties of ethyl 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate?
ethyl 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate has a molecular weight of 372.37 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 993326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).