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

C25H22F3N3O6 — CID 118064841

IUPACethyl 3-[[2-methyl-3-(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(C(F)(F)F)c2C)c1=O
InChIInChI=1S/C25H22F3N3O6/c1-3-36-22(33)19-14-30(18-9-7-17(8-10-18)29-11-12-37-24(29)35)23(34)31(21(19)32)13-16-5-4-6-20(15(16)2)25(26,27)28/h4-10,14H,3,11-13H2,1-2H3
InChIKeyQQMFUOVFTJNPLC-UHFFFAOYSA-N
MW517.46 g/mol
LogP3.51
Rot. Bonds6

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

ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylate (PubChem CID 118064841) has the molecular formula C25H22F3N3O6 and a molecular weight of 517.46 g/mol. Its IUPAC name is ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylate
PubChem CID118064841
Molecular FormulaC25H22F3N3O6
Molecular Weight517.46 g/mol
Exact Mass517.15
IUPAC Nameethyl 3-[[2-methyl-3-(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(C(F)(F)F)c2C)c1=O
InChIInChI=1S/C25H22F3N3O6/c1-3-36-22(33)19-14-30(18-9-7-17(8-10-18)29-11-12-37-24(29)35)23(34)31(21(19)32)13-16-5-4-6-20(15(16)2)25(26,27)28/h4-10,14H,3,11-13H2,1-2H3
InChIKeyQQMFUOVFTJNPLC-UHFFFAOYSA-N
XLogP3.51
TPSA99.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.46
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-methyl-3-(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-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylate (CID 118064841) is ethyl 3-[[2-methyl-3-(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-[[2-methyl-3-(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-[[2-methyl-3-(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(C(F)(F)F)c2C)c1=O.
What is the InChIKey of ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylate?
The InChIKey is QQMFUOVFTJNPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O6/c1-3-36-22(33)19-14-30(18-9-7-17(8-10-18)29-11-12-37-24(29)35)23(34)31(21(19)32)13-16-5-4-6-20(15(16)2)25(26,27)28/h4-10,14H,3,11-13H2,1-2H3.
What are the key properties of ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylate?
ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylate has a molecular weight of 517.46 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 118064841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).