ethyl 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylate

C24H19F4N3O6 — CID 118064933

IUPACethyl 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(N3CCOC3=O)cc2)c(=O)n(Cc2cccc(F)c2C(F)(F)F)c1=O
InChIInChI=1S/C24H19F4N3O6/c1-2-36-21(33)17-13-30(16-8-6-15(7-9-16)29-10-11-37-23(29)35)22(34)31(20(17)32)12-14-4-3-5-18(25)19(14)24(26,27)28/h3-9,13H,2,10-12H2,1H3
InChIKeyMBXBVGQQAYOQOV-UHFFFAOYSA-N
MW521.42 g/mol
LogP3.34
Rot. Bonds6

About ethyl 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylate

ethyl 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylate (PubChem CID 118064933) has the molecular formula C24H19F4N3O6 and a molecular weight of 521.42 g/mol. Its IUPAC name is ethyl 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylate
PubChem CID118064933
Molecular FormulaC24H19F4N3O6
Molecular Weight521.42 g/mol
Exact Mass521.12
IUPAC Nameethyl 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(N3CCOC3=O)cc2)c(=O)n(Cc2cccc(F)c2C(F)(F)F)c1=O
InChIInChI=1S/C24H19F4N3O6/c1-2-36-21(33)17-13-30(16-8-6-15(7-9-16)29-10-11-37-23(29)35)22(34)31(20(17)32)12-14-4-3-5-18(25)19(14)24(26,27)28/h3-9,13H,2,10-12H2,1H3
InChIKeyMBXBVGQQAYOQOV-UHFFFAOYSA-N
XLogP3.34
TPSA99.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.42
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylate (CID 118064933) is ethyl 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylate is CCOC(=O)c1cn(-c2ccc(N3CCOC3=O)cc2)c(=O)n(Cc2cccc(F)c2C(F)(F)F)c1=O.
What is the InChIKey of ethyl 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylate?
The InChIKey is MBXBVGQQAYOQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N3O6/c1-2-36-21(33)17-13-30(16-8-6-15(7-9-16)29-10-11-37-23(29)35)22(34)31(20(17)32)12-14-4-3-5-18(25)19(14)24(26,27)28/h3-9,13H,2,10-12H2,1H3.
What are the key properties of ethyl 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylate?
ethyl 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylate has a molecular weight of 521.42 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 118064933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).