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

C15H13F3N2O4S — CID 1151859

IUPACethyl 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1
InChIInChI=1S/C15H13F3N2O4S/c1-2-24-13(21)9-25(22,23)14-19-11(10-6-4-3-5-7-10)8-12(20-14)15(16,17)18/h3-8H,2,9H2,1H3
InChIKeyOKXFPZQLPGPFOM-UHFFFAOYSA-N
MW374.34 g/mol
LogP2.50
Rot. Bonds5

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

ethyl 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylacetate (PubChem CID 1151859) has the molecular formula C15H13F3N2O4S and a molecular weight of 374.34 g/mol. Its IUPAC name is ethyl 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylacetate.

Molecular Properties

Compound Nameethyl 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylacetate
PubChem CID1151859
Molecular FormulaC15H13F3N2O4S
Molecular Weight374.34 g/mol
Exact Mass374.05
IUPAC Nameethyl 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1
InChIInChI=1S/C15H13F3N2O4S/c1-2-24-13(21)9-25(22,23)14-19-11(10-6-4-3-5-7-10)8-12(20-14)15(16,17)18/h3-8H,2,9H2,1H3
InChIKeyOKXFPZQLPGPFOM-UHFFFAOYSA-N
XLogP2.50
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(4-Fluorophenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfonyl]acetic acid ethyl ester
CID 2980973
2-Methylsulfonyl-4-phenyl-6-(trifluoromethyl)pyrimidine
CID 3236803
2-Butoxy-4-(4-(methylsulfonyl)phenyl)-6-(trifluoromethyl)pyrimidine
CID 9842523
Ethyl 3-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate
CID 134201900
{[4-Phenyl-6-(trifluoromethyl)pyrimidin-2-yl]-thio}acetic acid
CID 801748
Acetic acid, ((4-methyl-6-phenyl-2-pyrimidinyl)thio)-
CID 612222
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 3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylpropanoate
CID 2035866
Ethyl 3-{[4-phenyl-6-(trifluoromethyl)-2-pyrimidinyl]sulfonyl}propanoate
CID 2219262
Ethyl 2-({2-phenyl-6-[(phenylsulfonyl)methyl]-4-pyrimidinyl}sulfanyl)propanoate
CID 2767412
2-{[4-Phenyl-6-(trifluoromethyl)pyrimidin-2-yl]-thio}propanoic acid
CID 3145614

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylacetate?
The IUPAC name of ethyl 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylacetate (CID 1151859) is ethyl 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylacetate.
What is the SMILES notation for ethyl 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylacetate?
The canonical SMILES for ethyl 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylacetate is CCOC(=O)CS(=O)(=O)c1nc(-c2ccccc2)cc(C(F)(F)F)n1.
What is the InChIKey of ethyl 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylacetate?
The InChIKey is OKXFPZQLPGPFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O4S/c1-2-24-13(21)9-25(22,23)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]sulfonylacetate?
ethyl 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylacetate has a molecular weight of 374.34 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfonylacetate is sourced from PubChem (CID 1151859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).