ethyl 2-[[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carbonyl]amino]-2-methylpropanoate

C29H30F3N5O6 — CID 118065082

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

ethyl 2-[[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carbonyl]amino]-2-methylpropanoate (PubChem CID 118065082) has the molecular formula C29H30F3N5O6 and a molecular weight of 601.58 g/mol. Its IUPAC name is ethyl 2-[[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carbonyl]amino]-2-methylpropanoate.

Molecular Properties

• Compound Name: ethyl 2-[[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carbonyl]amino]-2-methylpropanoate
• PubChem CID: 118065082
• Molecular Formula: C29H30F3N5O6
• Molecular Weight: 601.58 g/mol
• Exact Mass: 601.21
• IUPAC Name: ethyl 2-[[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carbonyl]amino]-2-methylpropanoate
• SMILES: CCOC(=O)C(C)(C)NC(=O)c1cn(-c2ccc3c(c2)n(C)c(=O)n3C)c(=O)n(Cc2cccc(C(F)(F)F)c2C)c1=O
• InChI: InChI=1S/C29H30F3N5O6/c1-7-43-25(40)28(3,4)33-23(38)19-15-36(18-11-12-21-22(13-18)35(6)26(41)34(21)5)27(42)37(24(19)39)14-17-9-8-10-20(16(17)2)29(30,31)32/h8-13,15H,7,14H2,1-6H3,(H,33,38)
• InChIKey: YLWYFQHIPBEYHJ-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 126.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.58
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carbonyl]amino]-2-methylpropanoate?

The IUPAC name of ethyl 2-[[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carbonyl]amino]-2-methylpropanoate (CID 118065082) is ethyl 2-[[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carbonyl]amino]-2-methylpropanoate.

What is the SMILES notation for ethyl 2-[[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carbonyl]amino]-2-methylpropanoate?

The canonical SMILES for ethyl 2-[[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carbonyl]amino]-2-methylpropanoate is CCOC(=O)C(C)(C)NC(=O)c1cn(-c2ccc3c(c2)n(C)c(=O)n3C)c(=O)n(Cc2cccc(C(F)(F)F)c2C)c1=O.

What is the InChIKey of ethyl 2-[[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carbonyl]amino]-2-methylpropanoate?

The InChIKey is YLWYFQHIPBEYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O6/c1-7-43-25(40)28(3,4)33-23(38)19-15-36(18-11-12-21-22(13-18)35(6)26(41)34(21)5)27(42)37(24(19)39)14-17-9-8-10-20(16(17)2)29(30,31)32/h8-13,15H,7,14H2,1-6H3,(H,33,38).

What are the key properties of ethyl 2-[[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carbonyl]amino]-2-methylpropanoate?

ethyl 2-[[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carbonyl]amino]-2-methylpropanoate has a molecular weight of 601.58 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carbonyl]amino]-2-methylpropanoate is sourced from PubChem (CID 118065082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).