1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,4-dioxopyrimidine-5-carboxylic acid

C24H21F3N4O5 — CID 90023104

IUPAC1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCc1c(C(C)n2c(=O)c(C(=O)O)cn(-c3ccc4c(c3)n(C)c(=O)n4C)c2=O)cccc1C(F)(F)F
InChIInChI=1S/C24H21F3N4O5/c1-12-15(6-5-7-17(12)24(25,26)27)13(2)31-20(32)16(21(33)34)11-30(23(31)36)14-8-9-18-19(10-14)29(4)22(35)28(18)3/h5-11,13H,1-4H3,(H,33,34)
InChIKeyKIBBJCSNNIOINZ-UHFFFAOYSA-N
MW502.45 g/mol
LogP2.82
Rot. Bonds4

About 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,4-dioxopyrimidine-5-carboxylic acid

1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,4-dioxopyrimidine-5-carboxylic acid (PubChem CID 90023104) has the molecular formula C24H21F3N4O5 and a molecular weight of 502.45 g/mol. Its IUPAC name is 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,4-dioxopyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,4-dioxopyrimidine-5-carboxylic acid
PubChem CID90023104
Molecular FormulaC24H21F3N4O5
Molecular Weight502.45 g/mol
Exact Mass502.15
IUPAC Name1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,4-dioxopyrimidine-5-carboxylic acid
SMILESCc1c(C(C)n2c(=O)c(C(=O)O)cn(-c3ccc4c(c3)n(C)c(=O)n4C)c2=O)cccc1C(F)(F)F
InChIInChI=1S/C24H21F3N4O5/c1-12-15(6-5-7-17(12)24(25,26)27)13(2)31-20(32)16(21(33)34)11-30(23(31)36)14-8-9-18-19(10-14)29(4)22(35)28(18)3/h5-11,13H,1-4H3,(H,33,34)
InChIKeyKIBBJCSNNIOINZ-UHFFFAOYSA-N
XLogP2.82
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.45
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The IUPAC name of 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,4-dioxopyrimidine-5-carboxylic acid (CID 90023104) is 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,4-dioxopyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The canonical SMILES for 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,4-dioxopyrimidine-5-carboxylic acid is Cc1c(C(C)n2c(=O)c(C(=O)O)cn(-c3ccc4c(c3)n(C)c(=O)n4C)c2=O)cccc1C(F)(F)F.
What is the InChIKey of 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,4-dioxopyrimidine-5-carboxylic acid?
The InChIKey is KIBBJCSNNIOINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O5/c1-12-15(6-5-7-17(12)24(25,26)27)13(2)31-20(32)16(21(33)34)11-30(23(31)36)14-8-9-18-19(10-14)29(4)22(35)28(18)3/h5-11,13H,1-4H3,(H,33,34).
What are the key properties of 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,4-dioxopyrimidine-5-carboxylic acid?
1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,4-dioxopyrimidine-5-carboxylic acid has a molecular weight of 502.45 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-2,4-dioxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 90023104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).