[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate

C18H18F3N3O3S — CID 8530474

IUPAC[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
SMILESCSc1nc(C)c(CCC(=O)OCC(=O)Nc2ccc(F)c(F)c2F)c(C)n1
InChIInChI=1S/C18H18F3N3O3S/c1-9-11(10(2)23-18(22-9)28-3)4-7-15(26)27-8-14(25)24-13-6-5-12(19)16(20)17(13)21/h5-6H,4,7-8H2,1-3H3,(H,24,25)
InChIKeyUSBUTDGVFUDMHB-UHFFFAOYSA-N
MW413.42 g/mol
LogP3.35
Rot. Bonds7

About [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate (PubChem CID 8530474) has the molecular formula C18H18F3N3O3S and a molecular weight of 413.42 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
PubChem CID8530474
Molecular FormulaC18H18F3N3O3S
Molecular Weight413.42 g/mol
Exact Mass413.10
IUPAC Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
SMILESCSc1nc(C)c(CCC(=O)OCC(=O)Nc2ccc(F)c(F)c2F)c(C)n1
InChIInChI=1S/C18H18F3N3O3S/c1-9-11(10(2)23-18(22-9)28-3)4-7-15(26)27-8-14(25)24-13-6-5-12(19)16(20)17(13)21/h5-6H,4,7-8H2,1-3H3,(H,24,25)
InChIKeyUSBUTDGVFUDMHB-UHFFFAOYSA-N
XLogP3.35
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate (CID 8530474) is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate.
What is the SMILES notation for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The canonical SMILES for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate is CSc1nc(C)c(CCC(=O)OCC(=O)Nc2ccc(F)c(F)c2F)c(C)n1.
What is the InChIKey of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
The InChIKey is USBUTDGVFUDMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3S/c1-9-11(10(2)23-18(22-9)28-3)4-7-15(26)27-8-14(25)24-13-6-5-12(19)16(20)17(13)21/h5-6H,4,7-8H2,1-3H3,(H,24,25).
What are the key properties of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate?
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate has a molecular weight of 413.42 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate is sourced from PubChem (CID 8530474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).