N-[4-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-2-(2,4-dichlorophenyl)phenyl]-2-bromoacetamide

C21H19BrCl2N6O3 — CID 22254164

About N-[4-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-2-(2,4-dichlorophenyl)phenyl]-2-bromoacetamide

N-[4-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-2-(2,4-dichlorophenyl)phenyl]-2-bromoacetamide (PubChem CID 22254164) has the molecular formula C21H19BrCl2N6O3 and a molecular weight of 554.23 g/mol. Its IUPAC name is N-[4-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-2-(2,4-dichlorophenyl)phenyl]-2-bromoacetamide.

Molecular Properties

• Compound Name: N-[4-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-2-(2,4-dichlorophenyl)phenyl]-2-bromoacetamide
• PubChem CID: 22254164
• Molecular Formula: C21H19BrCl2N6O3
• Molecular Weight: 554.23 g/mol
• Exact Mass: 552.01
• IUPAC Name: N-[4-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-2-(2,4-dichlorophenyl)phenyl]-2-bromoacetamide
• SMILES: Nc1nc(NCCNc2ccc(NC(=O)CBr)c(-c3ccc(Cl)cc3Cl)c2)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C21H19BrCl2N6O3/c22-11-20(31)28-17-4-2-13(10-15(17)14-3-1-12(23)9-16(14)24)26-7-8-27-19-6-5-18(30(32)33)21(25)29-19/h1-6,9-10,26H,7-8,11H2,(H,28,31)(H3,25,27,29)
• InChIKey: XJOUAXUSEIXJRM-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 135.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.23
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-[4-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-2-(2,4-dichlorophenyl)phenyl]-2-bromoacetamide?

The IUPAC name of N-[4-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-2-(2,4-dichlorophenyl)phenyl]-2-bromoacetamide (CID 22254164) is N-[4-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-2-(2,4-dichlorophenyl)phenyl]-2-bromoacetamide.

What is the SMILES notation for N-[4-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-2-(2,4-dichlorophenyl)phenyl]-2-bromoacetamide?

The canonical SMILES for N-[4-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-2-(2,4-dichlorophenyl)phenyl]-2-bromoacetamide is Nc1nc(NCCNc2ccc(NC(=O)CBr)c(-c3ccc(Cl)cc3Cl)c2)ccc1[N+](=O)[O-].

What is the InChIKey of N-[4-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-2-(2,4-dichlorophenyl)phenyl]-2-bromoacetamide?

The InChIKey is XJOUAXUSEIXJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrCl2N6O3/c22-11-20(31)28-17-4-2-13(10-15(17)14-3-1-12(23)9-16(14)24)26-7-8-27-19-6-5-18(30(32)33)21(25)29-19/h1-6,9-10,26H,7-8,11H2,(H,28,31)(H3,25,27,29).

What are the key properties of N-[4-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-2-(2,4-dichlorophenyl)phenyl]-2-bromoacetamide?

N-[4-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-2-(2,4-dichlorophenyl)phenyl]-2-bromoacetamide has a molecular weight of 554.23 g/mol, XLogP of 5.40, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[(6-amino-5-nitro-2-pyridinyl)amino]ethylamino]-2-(2,4-dichlorophenyl)phenyl]-2-bromoacetamide is sourced from PubChem (CID 22254164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).