ethyl 1-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]piperidine-3-carboxylate

C21H20BrN5O5 — CID 23494372

About ethyl 1-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]piperidine-3-carboxylate

ethyl 1-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]piperidine-3-carboxylate (PubChem CID 23494372) has the molecular formula C21H20BrN5O5 and a molecular weight of 502.33 g/mol. Its IUPAC name is ethyl 1-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
• PubChem CID: 23494372
• Molecular Formula: C21H20BrN5O5
• Molecular Weight: 502.33 g/mol
• Exact Mass: 501.06
• IUPAC Name: ethyl 1-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]piperidine-3-carboxylate
• SMILES: CCOC(=O)C1CCCN(c2ncnc(Oc3ccc(Br)c4cccnc34)c2[N+](=O)[O-])C1
• InChI: InChI=1S/C21H20BrN5O5/c1-2-31-21(28)13-5-4-10-26(11-13)19-18(27(29)30)20(25-12-24-19)32-16-8-7-15(22)14-6-3-9-23-17(14)16/h3,6-9,12-13H,2,4-5,10-11H2,1H3
• InChIKey: LEXIIEGJNVQBTL-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 120.58 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.33
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]piperidine-3-carboxylate?

The IUPAC name of ethyl 1-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]piperidine-3-carboxylate (CID 23494372) is ethyl 1-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]piperidine-3-carboxylate?

The canonical SMILES for ethyl 1-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2ncnc(Oc3ccc(Br)c4cccnc34)c2[N+](=O)[O-])C1.

What is the InChIKey of ethyl 1-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]piperidine-3-carboxylate?

The InChIKey is LEXIIEGJNVQBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN5O5/c1-2-31-21(28)13-5-4-10-26(11-13)19-18(27(29)30)20(25-12-24-19)32-16-8-7-15(22)14-6-3-9-23-17(14)16/h3,6-9,12-13H,2,4-5,10-11H2,1H3.

What are the key properties of ethyl 1-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]piperidine-3-carboxylate?

ethyl 1-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]piperidine-3-carboxylate has a molecular weight of 502.33 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]piperidine-3-carboxylate is sourced from PubChem (CID 23494372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).