ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2-oxo-5,6-dihydrobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate

C24H22ClF3N4O5 — CID 163656640

IUPACethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2-oxo-5,6-dihydrobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cn(C2C=c3c(n(C)c(=O)n3C)=CC2)c(=O)n(Cc2cccc(C(F)(F)F)c2Cl)c1=O
InChIInChI=1S/C24H22ClF3N4O5/c1-4-37-21(34)15-12-31(14-8-9-17-18(10-14)30(3)22(35)29(17)2)23(36)32(20(15)33)11-13-6-5-7-16(19(13)25)24(26,27)28/h5-7,9-10,12,14H,4,8,11H2,1-3H3
InChIKeyIQTVFRVOPVLAEQ-UHFFFAOYSA-N
MW538.91 g/mol
LogP1.15
Rot. Bonds5

About ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2-oxo-5,6-dihydrobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate

ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2-oxo-5,6-dihydrobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate (PubChem CID 163656640) has the molecular formula C24H22ClF3N4O5 and a molecular weight of 538.91 g/mol. Its IUPAC name is ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2-oxo-5,6-dihydrobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2-oxo-5,6-dihydrobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate
PubChem CID163656640
Molecular FormulaC24H22ClF3N4O5
Molecular Weight538.91 g/mol
Exact Mass538.12
IUPAC Nameethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2-oxo-5,6-dihydrobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cn(C2C=c3c(n(C)c(=O)n3C)=CC2)c(=O)n(Cc2cccc(C(F)(F)F)c2Cl)c1=O
InChIInChI=1S/C24H22ClF3N4O5/c1-4-37-21(34)15-12-31(14-8-9-17-18(10-14)30(3)22(35)29(17)2)23(36)32(20(15)33)11-13-6-5-7-16(19(13)25)24(26,27)28/h5-7,9-10,12,14H,4,8,11H2,1-3H3
InChIKeyIQTVFRVOPVLAEQ-UHFFFAOYSA-N
XLogP1.15
TPSA97.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.91
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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
ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methylbenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate
CID 90023237
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-[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-(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 3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxo-1-[4-(3-oxomorpholin-4-yl)phenyl]pyrimidine-5-carboxylate
CID 118064848
ethyl 3-[(3-chloro-2-methylphenyl)methyl]-1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate
CID 118091989
3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[3-(cyclopropylmethyl)-4-ethyl-1-methyl-2-oxobenzimidazol-5-yl]-2,4-dioxopyrimidine-5-carboxylate
CID 151849559
3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(2-hydroxy-1-methyl-2,3-dihydrobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylic acid
CID 163686891
3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[1-methyl-3-(oxetan-2-ylmethyl)-2-oxobenzimidazol-5-yl]-2,4-dioxopyrimidine-5-carboxylic acid
CID 118092091
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
3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2,4-dioxopyrimidine-5-carboxylic acid
CID 90013982

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2-oxo-5,6-dihydrobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2-oxo-5,6-dihydrobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate (CID 163656640) is ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2-oxo-5,6-dihydrobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2-oxo-5,6-dihydrobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2-oxo-5,6-dihydrobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate is CCOC(=O)c1cn(C2C=c3c(n(C)c(=O)n3C)=CC2)c(=O)n(Cc2cccc(C(F)(F)F)c2Cl)c1=O.
What is the InChIKey of ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2-oxo-5,6-dihydrobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate?
The InChIKey is IQTVFRVOPVLAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N4O5/c1-4-37-21(34)15-12-31(14-8-9-17-18(10-14)30(3)22(35)29(17)2)23(36)32(20(15)33)11-13-6-5-7-16(19(13)25)24(26,27)28/h5-7,9-10,12,14H,4,8,11H2,1-3H3.
What are the key properties of ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2-oxo-5,6-dihydrobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate?
ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2-oxo-5,6-dihydrobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate has a molecular weight of 538.91 g/mol, XLogP of 1.15, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-1-(1,3-dimethyl-2-oxo-5,6-dihydrobenzimidazol-5-yl)-2,4-dioxopyrimidine-5-carboxylate is sourced from PubChem (CID 163656640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).