[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-(4-bromophenyl)quinoline-4-carboxylate

C24H19BrN4O5 — CID 23796277

About [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-(4-bromophenyl)quinoline-4-carboxylate

[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-(4-bromophenyl)quinoline-4-carboxylate (PubChem CID 23796277) has the molecular formula C24H19BrN4O5 and a molecular weight of 523.34 g/mol. Its IUPAC name is [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-(4-bromophenyl)quinoline-4-carboxylate.

Molecular Properties

• Compound Name: [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-(4-bromophenyl)quinoline-4-carboxylate
• PubChem CID: 23796277
• Molecular Formula: C24H19BrN4O5
• Molecular Weight: 523.34 g/mol
• Exact Mass: 522.05
• IUPAC Name: [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-(4-bromophenyl)quinoline-4-carboxylate
• SMILES: Cn1c(NC(=O)COC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)cc(=O)n(C)c1=O
• InChI: InChI=1S/C24H19BrN4O5/c1-28-20(12-22(31)29(2)24(28)33)27-21(30)13-34-23(32)17-11-19(14-7-9-15(25)10-8-14)26-18-6-4-3-5-16(17)18/h3-12H,13H2,1-2H3,(H,27,30)
• InChIKey: PPJPCHMPPLEJGL-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 112.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.34
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-(4-bromophenyl)quinoline-4-carboxylate?

The IUPAC name of [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-(4-bromophenyl)quinoline-4-carboxylate (CID 23796277) is [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-(4-bromophenyl)quinoline-4-carboxylate.

What is the SMILES notation for [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-(4-bromophenyl)quinoline-4-carboxylate?

The canonical SMILES for [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-(4-bromophenyl)quinoline-4-carboxylate is Cn1c(NC(=O)COC(=O)c2cc(-c3ccc(Br)cc3)nc3ccccc23)cc(=O)n(C)c1=O.

What is the InChIKey of [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-(4-bromophenyl)quinoline-4-carboxylate?

The InChIKey is PPJPCHMPPLEJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN4O5/c1-28-20(12-22(31)29(2)24(28)33)27-21(30)13-34-23(32)17-11-19(14-7-9-15(25)10-8-14)26-18-6-4-3-5-16(17)18/h3-12H,13H2,1-2H3,(H,27,30).

What are the key properties of [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-(4-bromophenyl)quinoline-4-carboxylate?

[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-(4-bromophenyl)quinoline-4-carboxylate has a molecular weight of 523.34 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-(4-bromophenyl)quinoline-4-carboxylate is sourced from PubChem (CID 23796277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).