6-bromo-3-[[3-bromo-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one

C₂₃H₁₅Br₄N₃O₂ — CID 126306062

About 6-bromo-3-[[3-bromo-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one

6-bromo-3-[[3-bromo-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one (PubChem CID 126306062) has the molecular formula C₂₃H₁₅Br₄N₃O₂ and a molecular weight of 685.01 g/mol. Its IUPAC name is 6-bromo-3-[[3-bromo-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[3-bromo-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
• PubChem CID: 126306062
• Molecular Formula: C₂₃H₁₅Br₄N₃O₂
• Molecular Weight: 685.01 g/mol
• Exact Mass: 680.79
• IUPAC Name: 6-bromo-3-[[3-bromo-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one
• SMILES: Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc(Br)cc2Br)c(Br)c1
• InChI: InChI=1S/C23H15Br4N3O2/c1-13-29-21-6-5-16(24)9-18(21)23(31)30(13)28-11-14-2-7-22(20(27)8-14)32-12-15-3-4-17(25)10-19(15)26/h2-11H,12H2,1H3
• InChIKey: SXIINSKZINXFDU-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 56.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.01
LogP ≤ 5	7.22
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-3-[[3-bromo-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[3-bromo-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one (CID 126306062) is 6-bromo-3-[[3-bromo-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[[3-bromo-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[[3-bromo-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one is Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccc(Br)cc2Br)c(Br)c1.

What is the InChIKey of 6-bromo-3-[[3-bromo-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one?

The InChIKey is SXIINSKZINXFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Br4N3O2/c1-13-29-21-6-5-16(24)9-18(21)23(31)30(13)28-11-14-2-7-22(20(27)8-14)32-12-15-3-4-17(25)10-19(15)26/h2-11H,12H2,1H3.

What are the key properties of 6-bromo-3-[[3-bromo-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one?

6-bromo-3-[[3-bromo-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one has a molecular weight of 685.01 g/mol, XLogP of 7.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[3-bromo-4-[(2,4-dibromophenyl)methoxy]phenyl]methylideneamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 126306062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126306062 — identifiers, structure, computed properties (public domain)

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