6-bromo-2-butyl-3-[(2-fluoro-4-piperidin-1-ylphenyl)methylideneamino]quinazolin-4-one

C24H26BrFN4O — CID 126318023

About 6-bromo-2-butyl-3-[(2-fluoro-4-piperidin-1-ylphenyl)methylideneamino]quinazolin-4-one

6-bromo-2-butyl-3-[(2-fluoro-4-piperidin-1-ylphenyl)methylideneamino]quinazolin-4-one (PubChem CID 126318023) has the molecular formula C24H26BrFN4O and a molecular weight of 485.40 g/mol. Its IUPAC name is 6-bromo-2-butyl-3-[(2-fluoro-4-piperidin-1-ylphenyl)methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-butyl-3-[(2-fluoro-4-piperidin-1-ylphenyl)methylideneamino]quinazolin-4-one
• PubChem CID: 126318023
• Molecular Formula: C24H26BrFN4O
• Molecular Weight: 485.40 g/mol
• Exact Mass: 484.13
• IUPAC Name: 6-bromo-2-butyl-3-[(2-fluoro-4-piperidin-1-ylphenyl)methylideneamino]quinazolin-4-one
• SMILES: CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCCC2)cc1F
• InChI: InChI=1S/C24H26BrFN4O/c1-2-3-7-23-28-22-11-9-18(25)14-20(22)24(31)30(23)27-16-17-8-10-19(15-21(17)26)29-12-5-4-6-13-29/h8-11,14-16H,2-7,12-13H2,1H3
• InChIKey: CESVJYXFVXFMKZ-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 50.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.40
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-butyl-3-[(2-fluoro-4-piperidin-1-ylphenyl)methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-butyl-3-[(2-fluoro-4-piperidin-1-ylphenyl)methylideneamino]quinazolin-4-one (CID 126318023) is 6-bromo-2-butyl-3-[(2-fluoro-4-piperidin-1-ylphenyl)methylideneamino]quinazolin-4-one.

What is the SMILES notation for 6-bromo-2-butyl-3-[(2-fluoro-4-piperidin-1-ylphenyl)methylideneamino]quinazolin-4-one?

The canonical SMILES for 6-bromo-2-butyl-3-[(2-fluoro-4-piperidin-1-ylphenyl)methylideneamino]quinazolin-4-one is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCCC2)cc1F.

What is the InChIKey of 6-bromo-2-butyl-3-[(2-fluoro-4-piperidin-1-ylphenyl)methylideneamino]quinazolin-4-one?

The InChIKey is CESVJYXFVXFMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrFN4O/c1-2-3-7-23-28-22-11-9-18(25)14-20(22)24(31)30(23)27-16-17-8-10-19(15-21(17)26)29-12-5-4-6-13-29/h8-11,14-16H,2-7,12-13H2,1H3.

What are the key properties of 6-bromo-2-butyl-3-[(2-fluoro-4-piperidin-1-ylphenyl)methylideneamino]quinazolin-4-one?

6-bromo-2-butyl-3-[(2-fluoro-4-piperidin-1-ylphenyl)methylideneamino]quinazolin-4-one has a molecular weight of 485.40 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-butyl-3-[(2-fluoro-4-piperidin-1-ylphenyl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126318023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).