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

C26H22F3N3O6 — CID 118070017

IUPACethyl 2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(N3CCOC3=O)cc2)c(=O)n([C@@H]2CCc3c2cccc3C(F)(F)F)c1=O
InChIInChI=1S/C26H22F3N3O6/c1-2-37-23(34)19-14-31(16-8-6-15(7-9-16)30-12-13-38-25(30)36)24(35)32(22(19)33)21-11-10-17-18(21)4-3-5-20(17)26(27,28)29/h3-9,14,21H,2,10-13H2,1H3/t21-/m1/s1
InChIKeyWVMSXJCPCJMFRL-OAQYLSRUSA-N
MW529.47 g/mol
LogP3.69
Rot. Bonds5

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

ethyl 2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylate (PubChem CID 118070017) has the molecular formula C26H22F3N3O6 and a molecular weight of 529.47 g/mol. Its IUPAC name is ethyl 2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylate
PubChem CID118070017
Molecular FormulaC26H22F3N3O6
Molecular Weight529.47 g/mol
Exact Mass529.15
IUPAC Nameethyl 2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(N3CCOC3=O)cc2)c(=O)n([C@@H]2CCc3c2cccc3C(F)(F)F)c1=O
InChIInChI=1S/C26H22F3N3O6/c1-2-37-23(34)19-14-31(16-8-6-15(7-9-16)30-12-13-38-25(30)36)24(35)32(22(19)33)21-11-10-17-18(21)4-3-5-20(17)26(27,28)29/h3-9,14,21H,2,10-13H2,1H3/t21-/m1/s1
InChIKeyWVMSXJCPCJMFRL-OAQYLSRUSA-N
XLogP3.69
TPSA99.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.47
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylate (CID 118070017) is ethyl 2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylate is CCOC(=O)c1cn(-c2ccc(N3CCOC3=O)cc2)c(=O)n([C@@H]2CCc3c2cccc3C(F)(F)F)c1=O.
What is the InChIKey of ethyl 2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylate?
The InChIKey is WVMSXJCPCJMFRL-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H22F3N3O6/c1-2-37-23(34)19-14-31(16-8-6-15(7-9-16)30-12-13-38-25(30)36)24(35)32(22(19)33)21-11-10-17-18(21)4-3-5-20(17)26(27,28)29/h3-9,14,21H,2,10-13H2,1H3/t21-/m1/s1.
What are the key properties of ethyl 2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylate?
ethyl 2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylate has a molecular weight of 529.47 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 118070017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).