6-bromo-3-[(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one

C25H20Br3N3O2 — CID 126317825

About 6-bromo-3-[(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one

6-bromo-3-[(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one (PubChem CID 126317825) has the molecular formula C25H20Br3N3O2 and a molecular weight of 634.17 g/mol. Its IUPAC name is 6-bromo-3-[(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
• PubChem CID: 126317825
• Molecular Formula: C25H20Br3N3O2
• Molecular Weight: 634.17 g/mol
• Exact Mass: 630.91
• IUPAC Name: 6-bromo-3-[(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
• SMILES: CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCc2ccccc2)c(Br)c1
• InChI: InChI=1S/C25H20Br3N3O2/c1-2-6-23-30-22-10-9-18(26)13-19(22)25(32)31(23)29-14-17-11-20(27)24(21(28)12-17)33-15-16-7-4-3-5-8-16/h3-5,7-14H,2,6,15H2,1H3
• InChIKey: HBRCUJYFGFRFQY-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 56.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.17
LogP ≤ 5	7.10
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-[(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one (CID 126317825) is 6-bromo-3-[(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCc2ccccc2)c(Br)c1.

What is the InChIKey of 6-bromo-3-[(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one?

The InChIKey is HBRCUJYFGFRFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Br3N3O2/c1-2-6-23-30-22-10-9-18(26)13-19(22)25(32)31(23)29-14-17-11-20(27)24(21(28)12-17)33-15-16-7-4-3-5-8-16/h3-5,7-14H,2,6,15H2,1H3.

What are the key properties of 6-bromo-3-[(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one?

6-bromo-3-[(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one has a molecular weight of 634.17 g/mol, XLogP of 7.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one is sourced from PubChem (CID 126317825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).