6-bromo-2-tert-butyl-3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one

C23H25BrN4O5 — CID 126305730

About 6-bromo-2-tert-butyl-3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one

6-bromo-2-tert-butyl-3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one (PubChem CID 126305730) has the molecular formula C23H25BrN4O5 and a molecular weight of 517.38 g/mol. Its IUPAC name is 6-bromo-2-tert-butyl-3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-tert-butyl-3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one
• PubChem CID: 126305730
• Molecular Formula: C23H25BrN4O5
• Molecular Weight: 517.38 g/mol
• Exact Mass: 516.10
• IUPAC Name: 6-bromo-2-tert-butyl-3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC
• InChI: InChI=1S/C23H25BrN4O5/c1-6-32-19-11-14(10-18(28(30)31)20(19)33-7-2)13-25-27-21(29)16-12-15(24)8-9-17(16)26-22(27)23(3,4)5/h8-13H,6-7H2,1-5H3
• InChIKey: QSJRIHGIOXVXQM-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 108.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.38
LogP ≤ 5	5.04
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-2-tert-butyl-3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-tert-butyl-3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one (CID 126305730) is 6-bromo-2-tert-butyl-3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one.

What is the SMILES notation for 6-bromo-2-tert-butyl-3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one?

The canonical SMILES for 6-bromo-2-tert-butyl-3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one is CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC.

What is the InChIKey of 6-bromo-2-tert-butyl-3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one?

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

What are the key properties of 6-bromo-2-tert-butyl-3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one?

6-bromo-2-tert-butyl-3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one has a molecular weight of 517.38 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-tert-butyl-3-[(3,4-diethoxy-5-nitrophenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126305730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).