1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-2,4-dioxo-3-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]methyl]pyrimidine-5-carboxylic acid

C25H20F3N3O6 — CID 163449785

About 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-2,4-dioxo-3-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]methyl]pyrimidine-5-carboxylic acid

1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-2,4-dioxo-3-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]methyl]pyrimidine-5-carboxylic acid (PubChem CID 163449785) has the molecular formula C25H20F3N3O6 and a molecular weight of 515.44 g/mol. Its IUPAC name is 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-2,4-dioxo-3-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-2,4-dioxo-3-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]methyl]pyrimidine-5-carboxylic acid
• PubChem CID: 163449785
• Molecular Formula: C25H20F3N3O6
• Molecular Weight: 515.44 g/mol
• Exact Mass: 515.13
• IUPAC Name: 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-2,4-dioxo-3-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]methyl]pyrimidine-5-carboxylic acid
• SMILES: CN1C(=O)OCc2cc(-n3cc(C(=O)O)c(=O)n(CC4CCc5c4cccc5C(F)(F)F)c3=O)ccc21
• InChI: InChI=1S/C25H20F3N3O6/c1-29-20-8-6-15(9-14(20)12-37-24(29)36)30-11-18(22(33)34)21(32)31(23(30)35)10-13-5-7-17-16(13)3-2-4-19(17)25(26,27)28/h2-4,6,8-9,11,13H,5,7,10,12H2,1H3,(H,33,34)
• InChIKey: BFQAYKYXGIPCHW-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 110.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.44
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-2,4-dioxo-3-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]methyl]pyrimidine-5-carboxylic acid?

The IUPAC name of 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-2,4-dioxo-3-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]methyl]pyrimidine-5-carboxylic acid (CID 163449785) is 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-2,4-dioxo-3-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]methyl]pyrimidine-5-carboxylic acid.

What is the SMILES notation for 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-2,4-dioxo-3-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]methyl]pyrimidine-5-carboxylic acid?

The canonical SMILES for 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-2,4-dioxo-3-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]methyl]pyrimidine-5-carboxylic acid is CN1C(=O)OCc2cc(-n3cc(C(=O)O)c(=O)n(CC4CCc5c4cccc5C(F)(F)F)c3=O)ccc21.

What is the InChIKey of 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-2,4-dioxo-3-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]methyl]pyrimidine-5-carboxylic acid?

The InChIKey is BFQAYKYXGIPCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O6/c1-29-20-8-6-15(9-14(20)12-37-24(29)36)30-11-18(22(33)34)21(32)31(23(30)35)10-13-5-7-17-16(13)3-2-4-19(17)25(26,27)28/h2-4,6,8-9,11,13H,5,7,10,12H2,1H3,(H,33,34).

What are the key properties of 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-2,4-dioxo-3-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]methyl]pyrimidine-5-carboxylic acid?

1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-2,4-dioxo-3-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]methyl]pyrimidine-5-carboxylic acid has a molecular weight of 515.44 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-2,4-dioxo-3-[[4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 163449785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).