ethyl 1-(1-ethylbenzimidazol-5-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate

C24H20F4N4O4 — CID 90022416

IUPACethyl 1-(1-ethylbenzimidazol-5-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc3c(c2)ncn3CC)c(=O)n(Cc2cccc(F)c2C(F)(F)F)c1=O
InChIInChI=1S/C24H20F4N4O4/c1-3-30-13-29-18-10-15(8-9-19(18)30)31-12-16(22(34)36-4-2)21(33)32(23(31)35)11-14-6-5-7-17(25)20(14)24(26,27)28/h5-10,12-13H,3-4,11H2,1-2H3
InChIKeyIBHUMURJJDOOCM-UHFFFAOYSA-N
MW504.44 g/mol
LogP3.75
Rot. Bonds6

About ethyl 1-(1-ethylbenzimidazol-5-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate

ethyl 1-(1-ethylbenzimidazol-5-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate (PubChem CID 90022416) has the molecular formula C24H20F4N4O4 and a molecular weight of 504.44 g/mol. Its IUPAC name is ethyl 1-(1-ethylbenzimidazol-5-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-ethylbenzimidazol-5-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate
PubChem CID90022416
Molecular FormulaC24H20F4N4O4
Molecular Weight504.44 g/mol
Exact Mass504.14
IUPAC Nameethyl 1-(1-ethylbenzimidazol-5-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc3c(c2)ncn3CC)c(=O)n(Cc2cccc(F)c2C(F)(F)F)c1=O
InChIInChI=1S/C24H20F4N4O4/c1-3-30-13-29-18-10-15(8-9-19(18)30)31-12-16(22(34)36-4-2)21(33)32(23(31)35)11-14-6-5-7-17(25)20(14)24(26,27)28/h5-10,12-13H,3-4,11H2,1-2H3
InChIKeyIBHUMURJJDOOCM-UHFFFAOYSA-N
XLogP3.75
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.44
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 1-(1-ethylbenzimidazol-5-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(2-oxopiperidin-1-yl)phenyl]pyrimidine-5-carboxylate
CID 157053537
ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methylbenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate
CID 90023237
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
[1-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
CID 90013458
ethyl 3-[(3-chloro-2-methylphenyl)methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate
CID 118091989
ethyl 3-[(2,3-dichlorophenyl)methyl]-1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate
CID 118092015
[3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidin-5-yl] hydrogen carbonate
CID 121248518
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
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
ethyl 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)phenyl]pyrimidine-5-carboxylate
CID 118064848

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-ethylbenzimidazol-5-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate?
The IUPAC name of ethyl 1-(1-ethylbenzimidazol-5-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate (CID 90022416) is ethyl 1-(1-ethylbenzimidazol-5-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 1-(1-ethylbenzimidazol-5-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate?
The canonical SMILES for ethyl 1-(1-ethylbenzimidazol-5-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate is CCOC(=O)c1cn(-c2ccc3c(c2)ncn3CC)c(=O)n(Cc2cccc(F)c2C(F)(F)F)c1=O.
What is the InChIKey of ethyl 1-(1-ethylbenzimidazol-5-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate?
The InChIKey is IBHUMURJJDOOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N4O4/c1-3-30-13-29-18-10-15(8-9-19(18)30)31-12-16(22(34)36-4-2)21(33)32(23(31)35)11-14-6-5-7-17(25)20(14)24(26,27)28/h5-10,12-13H,3-4,11H2,1-2H3.
What are the key properties of ethyl 1-(1-ethylbenzimidazol-5-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate?
ethyl 1-(1-ethylbenzimidazol-5-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate has a molecular weight of 504.44 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-ethylbenzimidazol-5-yl)-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate is sourced from PubChem (CID 90022416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).