6-bromo-3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-propylquinazolin-4-one

C23H25BrN4O5 — CID 126343700

About 6-bromo-3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-propylquinazolin-4-one

6-bromo-3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-propylquinazolin-4-one (PubChem CID 126343700) has the molecular formula C23H25BrN4O5 and a molecular weight of 517.38 g/mol. Its IUPAC name is 6-bromo-3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-propylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-propylquinazolin-4-one
• PubChem CID: 126343700
• Molecular Formula: C23H25BrN4O5
• Molecular Weight: 517.38 g/mol
• Exact Mass: 516.10
• IUPAC Name: 6-bromo-3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-propylquinazolin-4-one
• SMILES: CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(OC(C)C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C23H25BrN4O5/c1-5-7-21-26-18-9-8-16(24)12-17(18)23(29)27(21)25-13-15-10-19(28(30)31)22(33-14(3)4)20(11-15)32-6-2/h8-14H,5-7H2,1-4H3
• InChIKey: ZBJYAMSLOOMGEP-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 108.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.38
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 6-bromo-3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-propylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-propylquinazolin-4-one (CID 126343700) is 6-bromo-3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-propylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-propylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-propylquinazolin-4-one is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(OC(C)C)c([N+](=O)[O-])c1.

What is the InChIKey of 6-bromo-3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-propylquinazolin-4-one?

The InChIKey is ZBJYAMSLOOMGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN4O5/c1-5-7-21-26-18-9-8-16(24)12-17(18)23(29)27(21)25-13-15-10-19(28(30)31)22(33-14(3)4)20(11-15)32-6-2/h8-14H,5-7H2,1-4H3.

What are the key properties of 6-bromo-3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-propylquinazolin-4-one?

6-bromo-3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-propylquinazolin-4-one has a molecular weight of 517.38 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[(3-ethoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-propylquinazolin-4-one is sourced from PubChem (CID 126343700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).