N-benzyl-2-(3-nitrophenyl)quinazolin-4-amine

C₂₁H₁₆N₄O₂ — CID 2927831

About N-benzyl-2-(3-nitrophenyl)quinazolin-4-amine

N-benzyl-2-(3-nitrophenyl)quinazolin-4-amine (PubChem CID 2927831) has the molecular formula C₂₁H₁₆N₄O₂ and a molecular weight of 356.39 g/mol. Its IUPAC name is N-benzyl-2-(3-nitrophenyl)quinazolin-4-amine.

Molecular Properties

• Compound Name: N-benzyl-2-(3-nitrophenyl)quinazolin-4-amine
• PubChem CID: 2927831
• Molecular Formula: C₂₁H₁₆N₄O₂
• Molecular Weight: 356.39 g/mol
• Exact Mass: 356.13
• IUPAC Name: N-benzyl-2-(3-nitrophenyl)quinazolin-4-amine
• SMILES: O=[N+]([O-])c1cccc(-c2nc(NCc3ccccc3)c3ccccc3n2)c1
• InChI: InChI=1S/C21H16N4O2/c26-25(27)17-10-6-9-16(13-17)20-23-19-12-5-4-11-18(19)21(24-20)22-14-15-7-2-1-3-8-15/h1-13H,14H2,(H,22,23,24)
• InChIKey: BPHLUJMJQBCHJQ-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 80.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	356.39
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-benzyl-2-(3-nitrophenyl)quinazolin-4-amine?

The IUPAC name of N-benzyl-2-(3-nitrophenyl)quinazolin-4-amine (CID 2927831) is N-benzyl-2-(3-nitrophenyl)quinazolin-4-amine.

What is the SMILES notation for N-benzyl-2-(3-nitrophenyl)quinazolin-4-amine?

The canonical SMILES for N-benzyl-2-(3-nitrophenyl)quinazolin-4-amine is O=[N+]([O-])c1cccc(-c2nc(NCc3ccccc3)c3ccccc3n2)c1.

What is the InChIKey of N-benzyl-2-(3-nitrophenyl)quinazolin-4-amine?

The InChIKey is BPHLUJMJQBCHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2/c26-25(27)17-10-6-9-16(13-17)20-23-19-12-5-4-11-18(19)21(24-20)22-14-15-7-2-1-3-8-15/h1-13H,14H2,(H,22,23,24).

What are the key properties of N-benzyl-2-(3-nitrophenyl)quinazolin-4-amine?

N-benzyl-2-(3-nitrophenyl)quinazolin-4-amine has a molecular weight of 356.39 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-(3-nitrophenyl)quinazolin-4-amine is sourced from PubChem (CID 2927831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2927831 — identifiers, structure, computed properties (public domain)

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