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

C25H22F3N3O6 — CID 118092035

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

ethyl 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate (PubChem CID 118092035) has the molecular formula C25H22F3N3O6 and a molecular weight of 517.46 g/mol. Its IUPAC name is ethyl 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate
• PubChem CID: 118092035
• Molecular Formula: C25H22F3N3O6
• Molecular Weight: 517.46 g/mol
• Exact Mass: 517.15
• IUPAC Name: ethyl 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1cn(-c2ccc3c(c2)COC(=O)N3C)c(=O)n(Cc2cccc(C(F)(F)F)c2C)c1=O
• InChI: InChI=1S/C25H22F3N3O6/c1-4-36-22(33)18-12-30(17-8-9-20-16(10-17)13-37-24(35)29(20)3)23(34)31(21(18)32)11-15-6-5-7-19(14(15)2)25(26,27)28/h5-10,12H,4,11,13H2,1-3H3
• InChIKey: VUQFITAUAGIMQM-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 99.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.46
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate?

The IUPAC name of ethyl 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate (CID 118092035) is ethyl 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate?

The canonical SMILES for ethyl 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate is CCOC(=O)c1cn(-c2ccc3c(c2)COC(=O)N3C)c(=O)n(Cc2cccc(C(F)(F)F)c2C)c1=O.

What is the InChIKey of ethyl 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate?

The InChIKey is VUQFITAUAGIMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O6/c1-4-36-22(33)18-12-30(17-8-9-20-16(10-17)13-37-24(35)29(20)3)23(34)31(21(18)32)11-15-6-5-7-19(14(15)2)25(26,27)28/h5-10,12H,4,11,13H2,1-3H3.

What are the key properties of ethyl 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate?

ethyl 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate has a molecular weight of 517.46 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-3-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2,4-dioxopyrimidine-5-carboxylate is sourced from PubChem (CID 118092035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).