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

C26H24F3N3O6 — CID 118064848

IUPACethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)phenyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(N3CCOCC3=O)cc2)c(=O)n(Cc2cccc(C(F)(F)F)c2C)c1=O
InChIInChI=1S/C26H24F3N3O6/c1-3-38-24(35)20-14-31(19-9-7-18(8-10-19)30-11-12-37-15-22(30)33)25(36)32(23(20)34)13-17-5-4-6-21(16(17)2)26(27,28)29/h4-10,14H,3,11-13,15H2,1-2H3
InChIKeyQMYPOEFWDMRYQN-UHFFFAOYSA-N
MW531.49 g/mol
LogP2.91
Rot. Bonds6

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

ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)phenyl]pyrimidine-5-carboxylate (PubChem CID 118064848) has the molecular formula C26H24F3N3O6 and a molecular weight of 531.49 g/mol. Its IUPAC name is ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)phenyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)phenyl]pyrimidine-5-carboxylate
PubChem CID118064848
Molecular FormulaC26H24F3N3O6
Molecular Weight531.49 g/mol
Exact Mass531.16
IUPAC Nameethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)phenyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(N3CCOCC3=O)cc2)c(=O)n(Cc2cccc(C(F)(F)F)c2C)c1=O
InChIInChI=1S/C26H24F3N3O6/c1-3-38-24(35)20-14-31(19-9-7-18(8-10-19)30-11-12-37-15-22(30)33)25(36)32(23(20)34)13-17-5-4-6-21(16(17)2)26(27,28)29/h4-10,14H,3,11-13,15H2,1-2H3
InChIKeyQMYPOEFWDMRYQN-UHFFFAOYSA-N
XLogP2.91
TPSA99.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.49
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 1-[2-fluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate
CID 118064736
N'-hydroxy-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboximidamide
CID 123427687
ethyl 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrimidine-5-carboxylate
CID 157053537
ethyl 1-(2-hydroxy-1-methyl-2,3-dihydrobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate
CID 123872939
ethyl 1-(1'-methyl-2'-oxospiro[cyclopropane-1,3'-indole]-5'-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate
CID 90022602
ethyl 1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-3-yl]phenyl]-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate
CID 118069881
1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid
CID 118065084
ethyl 2-[[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carbonyl]amino]-2-methylpropanoate
CID 118065082
3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carbonitrile
CID 118064614
3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(4-oxoimidazolidin-1-yl)phenyl]pyrimidine-5-carboxylic acid
CID 118069823
ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2,4-dioxopyrimidine-5-carboxylate
CID 90013668
3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-diazinane-5-carboxylic acid
CID 138752956

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)phenyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)phenyl]pyrimidine-5-carboxylate (CID 118064848) is ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)phenyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)phenyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)phenyl]pyrimidine-5-carboxylate is CCOC(=O)c1cn(-c2ccc(N3CCOCC3=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-(3-oxomorpholin-4-yl)phenyl]pyrimidine-5-carboxylate?
The InChIKey is QMYPOEFWDMRYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O6/c1-3-38-24(35)20-14-31(19-9-7-18(8-10-19)30-11-12-37-15-22(30)33)25(36)32(23(20)34)13-17-5-4-6-21(16(17)2)26(27,28)29/h4-10,14H,3,11-13,15H2,1-2H3.
What are the key properties of ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)phenyl]pyrimidine-5-carboxylate?
ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)phenyl]pyrimidine-5-carboxylate has a molecular weight of 531.49 g/mol, XLogP of 2.91, 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-(3-oxomorpholin-4-yl)phenyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 118064848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).