N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide

C21H13BrCl2N6O5 — CID 22537169

About N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide

N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide (PubChem CID 22537169) has the molecular formula C21H13BrCl2N6O5 and a molecular weight of 580.18 g/mol. Its IUPAC name is N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide.

Molecular Properties

• Compound Name: N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
• PubChem CID: 22537169
• Molecular Formula: C21H13BrCl2N6O5
• Molecular Weight: 580.18 g/mol
• Exact Mass: 577.95
• IUPAC Name: N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide
• SMILES: O=C(COc1ccc(Cl)cc1Cl)NNc1ncnc(Oc2ccc(Br)c3cccnc23)c1[N+](=O)[O-]
• InChI: InChI=1S/C21H13BrCl2N6O5/c22-13-4-6-16(18-12(13)2-1-7-25-18)35-21-19(30(32)33)20(26-10-27-21)29-28-17(31)9-34-15-5-3-11(23)8-14(15)24/h1-8,10H,9H2,(H,28,31)(H,26,27,29)
• InChIKey: ZBQPZYQDHJFPPW-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 141.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.18
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
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 N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide?

The IUPAC name of N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide (CID 22537169) is N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide.

What is the SMILES notation for N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide?

The canonical SMILES for N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide is O=C(COc1ccc(Cl)cc1Cl)NNc1ncnc(Oc2ccc(Br)c3cccnc23)c1[N+](=O)[O-].

What is the InChIKey of N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide?

The InChIKey is ZBQPZYQDHJFPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrCl2N6O5/c22-13-4-6-16(18-12(13)2-1-7-25-18)35-21-19(30(32)33)20(26-10-27-21)29-28-17(31)9-34-15-5-3-11(23)8-14(15)24/h1-8,10H,9H2,(H,28,31)(H,26,27,29).

What are the key properties of N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide?

N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide has a molecular weight of 580.18 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[6-(5-bromoquinolin-8-yl)oxy-5-nitropyrimidin-4-yl]-2-(2,4-dichlorophenoxy)acetohydrazide is sourced from PubChem (CID 22537169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).