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

C23H18F3N3O6 — CID 118065246

IUPAC3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylic acid
SMILESCc1c(Cn2c(=O)c(C(=O)O)cn(-c3ccc(N4CCOC4=O)cc3)c2=O)cccc1C(F)(F)F
InChIInChI=1S/C23H18F3N3O6/c1-13-14(3-2-4-18(13)23(24,25)26)11-29-19(30)17(20(31)32)12-28(21(29)33)16-7-5-15(6-8-16)27-9-10-35-22(27)34/h2-8,12H,9-11H2,1H3,(H,31,32)
InChIKeyMHNYSJOXNMPCJI-UHFFFAOYSA-N
MW489.41 g/mol
LogP3.03
Rot. Bonds5

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

3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylic acid (PubChem CID 118065246) has the molecular formula C23H18F3N3O6 and a molecular weight of 489.41 g/mol. Its IUPAC name is 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylic acid
PubChem CID118065246
Molecular FormulaC23H18F3N3O6
Molecular Weight489.41 g/mol
Exact Mass489.11
IUPAC Name3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylic acid
SMILESCc1c(Cn2c(=O)c(C(=O)O)cn(-c3ccc(N4CCOC4=O)cc3)c2=O)cccc1C(F)(F)F
InChIInChI=1S/C23H18F3N3O6/c1-13-14(3-2-4-18(13)23(24,25)26)11-29-19(30)17(20(31)32)12-28(21(29)33)16-7-5-15(6-8-16)27-9-10-35-22(27)34/h2-8,12H,9-11H2,1H3,(H,31,32)
InChIKeyMHNYSJOXNMPCJI-UHFFFAOYSA-N
XLogP3.03
TPSA110.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.41
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[2-Methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxoimidazolidin-1-yl)phenyl]pyrimidine-5-carboxylic acid
CID 118064462
1-(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-3-[2-methyl-3-(trifluoromethyl)benzyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
CID 118065084
3-[[2-Methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1,3-diazinane-5-carbonitrile
CID 132274475
Ethyl 3-[2-methyl-3-(trifluoromethyl)benzyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazinan-3-yl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 138752902
Ethyl 3-[2-methyl-3-(trifluoromethyl)benzyl]-2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 138752906
Ethyl 3-[3-fluoro-2-(trifluoromethyl)benzyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 138752913
3-[2-Methyl-3-(trifluoromethyl)benzyl]-2,4-dioxo-1-[4-(2-oxo-2,3-dihydro-1H-imidazol-1-yl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
CID 138752928
3-[3-Fluoro-2-(trifluoromethyl)benzyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
CID 138752933
3-[2-Methyl-3-(trifluoromethyl)benzyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
CID 138752934
3-[2-Methyl-3-(trifluoromethyl)benzyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazinan-3-yl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
CID 138752942
1-(3-Fluoro-4-{[(2-methoxyethyl)carbamoyl]amino}phenyl)-3-[2-methyl-3-(trifluoromethyl)benzyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
CID 138752954
3-[2-Methyl-3-(trifluoromethyl)benzyl]-2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
CID 138752956

Frequently Asked Questions

What is the IUPAC name of 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylic acid (CID 118065246) is 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylic acid is Cc1c(Cn2c(=O)c(C(=O)O)cn(-c3ccc(N4CCOC4=O)cc3)c2=O)cccc1C(F)(F)F.
What is the InChIKey of 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylic acid?
The InChIKey is MHNYSJOXNMPCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O6/c1-13-14(3-2-4-18(13)23(24,25)26)11-29-19(30)17(20(31)32)12-28(21(29)33)16-7-5-15(6-8-16)27-9-10-35-22(27)34/h2-8,12H,9-11H2,1H3,(H,31,32).
What are the key properties of 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylic acid?
3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylic acid has a molecular weight of 489.41 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 118065246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).