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

C25H20F3N3O6 — CID 121248498

About [1-(1-methyl-2-oxo-3,4-dihydroquinolin-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-3,4-dihydroquinolin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidin-5-yl] hydrogen carbonate (PubChem CID 121248498) has the molecular formula C25H20F3N3O6 and a molecular weight of 515.44 g/mol. Its IUPAC name is [1-(1-methyl-2-oxo-3,4-dihydroquinolin-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-3,4-dihydroquinolin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidin-5-yl] hydrogen carbonate
• PubChem CID: 121248498
• Molecular Formula: C25H20F3N3O6
• Molecular Weight: 515.44 g/mol
• Exact Mass: 515.13
• IUPAC Name: [1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidin-5-yl] hydrogen carbonate
• SMILES: CN1C(=O)CCc2cc(-n3cc(OC(=O)O)c(=O)n([C@@H]4CCc5c4cccc5C(F)(F)F)c3=O)ccc21
• InChI: InChI=1S/C25H20F3N3O6/c1-29-18-8-6-14(11-13(18)5-10-21(29)32)30-12-20(37-24(35)36)22(33)31(23(30)34)19-9-7-15-16(19)3-2-4-17(15)25(26,27)28/h2-4,6,8,11-12,19H,5,7,9-10H2,1H3,(H,35,36)/t19-/m1/s1
• InChIKey: MQCHPMVTCFMRAA-LJQANCHMSA-N
• XLogP: 3.52
• TPSA: 110.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.44
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-(1-methyl-2-oxo-3,4-dihydroquinolin-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-3,4-dihydroquinolin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidin-5-yl] hydrogen carbonate (CID 121248498) is [1-(1-methyl-2-oxo-3,4-dihydroquinolin-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-3,4-dihydroquinolin-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-3,4-dihydroquinolin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidin-5-yl] hydrogen carbonate is CN1C(=O)CCc2cc(-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-3,4-dihydroquinolin-6-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]pyrimidin-5-yl] hydrogen carbonate?

The InChIKey is MQCHPMVTCFMRAA-LJQANCHMSA-N. The full InChI is InChI=1S/C25H20F3N3O6/c1-29-18-8-6-14(11-13(18)5-10-21(29)32)30-12-20(37-24(35)36)22(33)31(23(30)34)19-9-7-15-16(19)3-2-4-17(15)25(26,27)28/h2-4,6,8,11-12,19H,5,7,9-10H2,1H3,(H,35,36)/t19-/m1/s1.

What are the key properties of [1-(1-methyl-2-oxo-3,4-dihydroquinolin-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-3,4-dihydroquinolin-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 515.44 g/mol, XLogP of 3.52, 3 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-3,4-dihydroquinolin-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 121248498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).