[1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidin-5-yl] hydrogen carbonate

C24H18F3N3O7 — CID 121248548

About [1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidin-5-yl] hydrogen carbonate

[1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidin-5-yl] hydrogen carbonate (PubChem CID 121248548) has the molecular formula C24H18F3N3O7 and a molecular weight of 517.42 g/mol. Its IUPAC name is [1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidin-5-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidin-5-yl] hydrogen carbonate
• PubChem CID: 121248548
• Molecular Formula: C24H18F3N3O7
• Molecular Weight: 517.42 g/mol
• Exact Mass: 517.11
• IUPAC Name: [1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidin-5-yl] hydrogen carbonate
• SMILES: CN1C(=O)OCc2cc(-n3cc(OC(=O)O)c(=O)n([C@@H]4CCc5c4cccc5C(F)(F)F)c3=O)ccc21
• InChI: InChI=1S/C24H18F3N3O7/c1-28-17-7-5-13(9-12(17)11-36-22(28)33)29-10-19(37-23(34)35)20(31)30(21(29)32)18-8-6-14-15(18)3-2-4-16(14)24(25,26)27/h2-5,7,9-10,18H,6,8,11H2,1H3,(H,34,35)/t18-/m1/s1
• InChIKey: DYBIHSZWOLXFSQ-GOSISDBHSA-N
• XLogP: 3.70
• TPSA: 120.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.42
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidin-5-yl] hydrogen carbonate (CID 121248548) is [1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidin-5-yl] hydrogen carbonate.

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

The canonical SMILES for [1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidin-5-yl] hydrogen carbonate is CN1C(=O)OCc2cc(-n3cc(OC(=O)O)c(=O)n([C@@H]4CCc5c4cccc5C(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-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidin-5-yl] hydrogen carbonate?

The InChIKey is DYBIHSZWOLXFSQ-GOSISDBHSA-N. The full InChI is InChI=1S/C24H18F3N3O7/c1-28-17-7-5-13(9-12(17)11-36-22(28)33)29-10-19(37-23(34)35)20(31)30(21(29)32)18-8-6-14-15(18)3-2-4-16(14)24(25,26)27/h2-5,7,9-10,18H,6,8,11H2,1H3,(H,34,35)/t18-/m1/s1.

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

[1-(1-methyl-2-oxo-4H-3,1-benzoxazin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidin-5-yl] hydrogen carbonate has a molecular weight of 517.42 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 8 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-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidin-5-yl] hydrogen carbonate is sourced from PubChem (CID 121248548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).