ethyl 4-[[2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyrimidin-4-yl]amino]benzoate

C22H18F3N3O3S — CID 155535088

IUPACethyl 4-[[2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C22H18F3N3O3S/c1-2-31-20(30)15-5-9-17(10-6-15)27-19-11-12-26-21(28-19)32-13-18(29)14-3-7-16(8-4-14)22(23,24)25/h3-12H,2,13H2,1H3,(H,26,27,28)
InChIKeyDVKGYNSNPVALED-UHFFFAOYSA-N
MW461.47 g/mol
LogP5.39
Rot. Bonds8

About ethyl 4-[[2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyrimidin-4-yl]amino]benzoate

ethyl 4-[[2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyrimidin-4-yl]amino]benzoate (PubChem CID 155535088) has the molecular formula C22H18F3N3O3S and a molecular weight of 461.47 g/mol. Its IUPAC name is ethyl 4-[[2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyrimidin-4-yl]amino]benzoate
PubChem CID155535088
Molecular FormulaC22H18F3N3O3S
Molecular Weight461.47 g/mol
Exact Mass461.10
IUPAC Nameethyl 4-[[2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C22H18F3N3O3S/c1-2-31-20(30)15-5-9-17(10-6-15)27-19-11-12-26-21(28-19)32-13-18(29)14-3-7-16(8-4-14)22(23,24)25/h3-12H,2,13H2,1H3,(H,26,27,28)
InChIKeyDVKGYNSNPVALED-UHFFFAOYSA-N
XLogP5.39
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.47
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyrimidin-4-yl]amino]benzoate (CID 155535088) is ethyl 4-[[2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of ethyl 4-[[2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyrimidin-4-yl]amino]benzoate?
The InChIKey is DVKGYNSNPVALED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O3S/c1-2-31-20(30)15-5-9-17(10-6-15)27-19-11-12-26-21(28-19)32-13-18(29)14-3-7-16(8-4-14)22(23,24)25/h3-12H,2,13H2,1H3,(H,26,27,28).
What are the key properties of ethyl 4-[[2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyrimidin-4-yl]amino]benzoate?
ethyl 4-[[2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyrimidin-4-yl]amino]benzoate has a molecular weight of 461.47 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 155535088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).