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

C27H26F3N3O6 — CID 118065242

IUPACethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]phenyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(CCN3CCOC3=O)cc2)c(=O)n(Cc2cccc(C(F)(F)F)c2C)c1=O
InChIInChI=1S/C27H26F3N3O6/c1-3-38-24(35)21-16-32(20-9-7-18(8-10-20)11-12-31-13-14-39-26(31)37)25(36)33(23(21)34)15-19-5-4-6-22(17(19)2)27(28,29)30/h4-10,16H,3,11-15H2,1-2H3
InChIKeyPTBANDXWVSBWDK-UHFFFAOYSA-N
MW545.51 g/mol
LogP3.55
Rot. Bonds8

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

ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]phenyl]pyrimidine-5-carboxylate (PubChem CID 118065242) has the molecular formula C27H26F3N3O6 and a molecular weight of 545.51 g/mol. Its IUPAC name is ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]phenyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]phenyl]pyrimidine-5-carboxylate
PubChem CID118065242
Molecular FormulaC27H26F3N3O6
Molecular Weight545.51 g/mol
Exact Mass545.18
IUPAC Nameethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]phenyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(CCN3CCOC3=O)cc2)c(=O)n(Cc2cccc(C(F)(F)F)c2C)c1=O
InChIInChI=1S/C27H26F3N3O6/c1-3-38-24(35)21-16-32(20-9-7-18(8-10-20)11-12-31-13-14-39-26(31)37)25(36)33(23(21)34)15-19-5-4-6-22(17(19)2)27(28,29)30/h4-10,16H,3,11-15H2,1-2H3
InChIKeyPTBANDXWVSBWDK-UHFFFAOYSA-N
XLogP3.55
TPSA99.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.51
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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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-(2-oxo-1,3-oxazolidin-3-yl)ethyl]phenyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]phenyl]pyrimidine-5-carboxylate (CID 118065242) is ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]phenyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]phenyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]phenyl]pyrimidine-5-carboxylate is CCOC(=O)c1cn(-c2ccc(CCN3CCOC3=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-(2-oxo-1,3-oxazolidin-3-yl)ethyl]phenyl]pyrimidine-5-carboxylate?
The InChIKey is PTBANDXWVSBWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O6/c1-3-38-24(35)21-16-32(20-9-7-18(8-10-20)11-12-31-13-14-39-26(31)37)25(36)33(23(21)34)15-19-5-4-6-22(17(19)2)27(28,29)30/h4-10,16H,3,11-15H2,1-2H3.
What are the key properties of ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]phenyl]pyrimidine-5-carboxylate?
ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]phenyl]pyrimidine-5-carboxylate has a molecular weight of 545.51 g/mol, XLogP of 3.55, 8 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-(2-oxo-1,3-oxazolidin-3-yl)ethyl]phenyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 118065242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).