6-bromo-3-[[5-chloro-2-(2,2-dimethylpropoxy)-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one

C26H28BrClN4O4 — CID 126326526

About 6-bromo-3-[[5-chloro-2-(2,2-dimethylpropoxy)-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one

6-bromo-3-[[5-chloro-2-(2,2-dimethylpropoxy)-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 126326526) has the molecular formula C26H28BrClN4O4 and a molecular weight of 575.89 g/mol. Its IUPAC name is 6-bromo-3-[[5-chloro-2-(2,2-dimethylpropoxy)-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[5-chloro-2-(2,2-dimethylpropoxy)-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
• PubChem CID: 126326526
• Molecular Formula: C26H28BrClN4O4
• Molecular Weight: 575.89 g/mol
• Exact Mass: 574.10
• IUPAC Name: 6-bromo-3-[[5-chloro-2-(2,2-dimethylpropoxy)-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
• SMILES: CC(C)(C)COc1c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-]
• InChI: InChI=1S/C26H28BrClN4O4/c1-26(2,3)15-36-23-17(11-19(28)13-22(23)32(34)35)14-29-31-24(16-7-5-4-6-8-16)30-21-10-9-18(27)12-20(21)25(31)33/h9-14,16H,4-8,15H2,1-3H3
• InChIKey: CXVGXEMLHPCRHK-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 99.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.89
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[[5-chloro-2-(2,2-dimethylpropoxy)-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[5-chloro-2-(2,2-dimethylpropoxy)-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one (CID 126326526) is 6-bromo-3-[[5-chloro-2-(2,2-dimethylpropoxy)-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[[5-chloro-2-(2,2-dimethylpropoxy)-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[[5-chloro-2-(2,2-dimethylpropoxy)-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is CC(C)(C)COc1c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-].

What is the InChIKey of 6-bromo-3-[[5-chloro-2-(2,2-dimethylpropoxy)-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?

The InChIKey is CXVGXEMLHPCRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrClN4O4/c1-26(2,3)15-36-23-17(11-19(28)13-22(23)32(34)35)14-29-31-24(16-7-5-4-6-8-16)30-21-10-9-18(27)12-20(21)25(31)33/h9-14,16H,4-8,15H2,1-3H3.

What are the key properties of 6-bromo-3-[[5-chloro-2-(2,2-dimethylpropoxy)-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one?

6-bromo-3-[[5-chloro-2-(2,2-dimethylpropoxy)-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 575.89 g/mol, XLogP of 7.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[5-chloro-2-(2,2-dimethylpropoxy)-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126326526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).