5-[(2-chloro-4-nitrophenyl)diazenyl]-4-N-phenyl-2-pyridin-4-ylpyrimidine-4,6-diamine

C21H15ClN8O2 — CID 167410071

About 5-[(2-chloro-4-nitrophenyl)diazenyl]-4-N-phenyl-2-pyridin-4-ylpyrimidine-4,6-diamine

5-[(2-chloro-4-nitrophenyl)diazenyl]-4-N-phenyl-2-pyridin-4-ylpyrimidine-4,6-diamine (PubChem CID 167410071) has the molecular formula C21H15ClN8O2 and a molecular weight of 446.86 g/mol. Its IUPAC name is 5-[(2-chloro-4-nitrophenyl)diazenyl]-4-N-phenyl-2-pyridin-4-ylpyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 5-[(2-chloro-4-nitrophenyl)diazenyl]-4-N-phenyl-2-pyridin-4-ylpyrimidine-4,6-diamine
• PubChem CID: 167410071
• Molecular Formula: C21H15ClN8O2
• Molecular Weight: 446.86 g/mol
• Exact Mass: 446.10
• IUPAC Name: 5-[(2-chloro-4-nitrophenyl)diazenyl]-4-N-phenyl-2-pyridin-4-ylpyrimidine-4,6-diamine
• SMILES: Nc1nc(-c2ccncc2)nc(Nc2ccccc2)c1/N=N/c1ccc([N+](=O)[O-])cc1Cl
• InChI: InChI=1S/C21H15ClN8O2/c22-16-12-15(30(31)32)6-7-17(16)28-29-18-19(23)26-20(13-8-10-24-11-9-13)27-21(18)25-14-4-2-1-3-5-14/h1-12H,(H3,23,25,26,27)/b29-28+
• InChIKey: UCWYGIKNOLNWFK-ZQHSETAFSA-N
• XLogP: 5.84
• TPSA: 144.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.86
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 5-[(2-chloro-4-nitrophenyl)diazenyl]-4-N-phenyl-2-pyridin-4-ylpyrimidine-4,6-diamine?

The IUPAC name of 5-[(2-chloro-4-nitrophenyl)diazenyl]-4-N-phenyl-2-pyridin-4-ylpyrimidine-4,6-diamine (CID 167410071) is 5-[(2-chloro-4-nitrophenyl)diazenyl]-4-N-phenyl-2-pyridin-4-ylpyrimidine-4,6-diamine.

What is the SMILES notation for 5-[(2-chloro-4-nitrophenyl)diazenyl]-4-N-phenyl-2-pyridin-4-ylpyrimidine-4,6-diamine?

The canonical SMILES for 5-[(2-chloro-4-nitrophenyl)diazenyl]-4-N-phenyl-2-pyridin-4-ylpyrimidine-4,6-diamine is Nc1nc(-c2ccncc2)nc(Nc2ccccc2)c1/N=N/c1ccc([N+](=O)[O-])cc1Cl.

What is the InChIKey of 5-[(2-chloro-4-nitrophenyl)diazenyl]-4-N-phenyl-2-pyridin-4-ylpyrimidine-4,6-diamine?

The InChIKey is UCWYGIKNOLNWFK-ZQHSETAFSA-N. The full InChI is InChI=1S/C21H15ClN8O2/c22-16-12-15(30(31)32)6-7-17(16)28-29-18-19(23)26-20(13-8-10-24-11-9-13)27-21(18)25-14-4-2-1-3-5-14/h1-12H,(H3,23,25,26,27)/b29-28+.

What are the key properties of 5-[(2-chloro-4-nitrophenyl)diazenyl]-4-N-phenyl-2-pyridin-4-ylpyrimidine-4,6-diamine?

5-[(2-chloro-4-nitrophenyl)diazenyl]-4-N-phenyl-2-pyridin-4-ylpyrimidine-4,6-diamine has a molecular weight of 446.86 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-chloro-4-nitrophenyl)diazenyl]-4-N-phenyl-2-pyridin-4-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 167410071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).