6-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-ethyl-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid

C24H20F4N4O5 — CID 121248582

About 6-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-ethyl-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid

6-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-ethyl-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid (PubChem CID 121248582) has the molecular formula C24H20F4N4O5 and a molecular weight of 520.44 g/mol. Its IUPAC name is 6-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-ethyl-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 6-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-ethyl-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid
• PubChem CID: 121248582
• Molecular Formula: C24H20F4N4O5
• Molecular Weight: 520.44 g/mol
• Exact Mass: 520.14
• IUPAC Name: 6-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-ethyl-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid
• SMILES: CCn1c(-c2ccc3c(c2)n(C)c(=O)n3C)c(C(=O)O)c(=O)n(Cc2cccc(F)c2C(F)(F)F)c1=O
• InChI: InChI=1S/C24H20F4N4O5/c1-4-31-19(12-8-9-15-16(10-12)30(3)22(36)29(15)2)17(21(34)35)20(33)32(23(31)37)11-13-6-5-7-14(25)18(13)24(26,27)28/h5-10H,4,11H2,1-3H3,(H,34,35)
• InChIKey: VVTHEGMGPDZFJX-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 108.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.44
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-ethyl-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid?

The IUPAC name of 6-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-ethyl-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid (CID 121248582) is 6-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-ethyl-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid.

What is the SMILES notation for 6-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-ethyl-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid?

The canonical SMILES for 6-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-ethyl-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid is CCn1c(-c2ccc3c(c2)n(C)c(=O)n3C)c(C(=O)O)c(=O)n(Cc2cccc(F)c2C(F)(F)F)c1=O.

What is the InChIKey of 6-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-ethyl-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid?

The InChIKey is VVTHEGMGPDZFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N4O5/c1-4-31-19(12-8-9-15-16(10-12)30(3)22(36)29(15)2)17(21(34)35)20(33)32(23(31)37)11-13-6-5-7-14(25)18(13)24(26,27)28/h5-10H,4,11H2,1-3H3,(H,34,35).

What are the key properties of 6-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-ethyl-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid?

6-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-ethyl-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid has a molecular weight of 520.44 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-1-ethyl-3-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylic acid is sourced from PubChem (CID 121248582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).