6-bromo-3-[[2,3-dibromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one

C25H19Br3FN3O3 — CID 126314944

About 6-bromo-3-[[2,3-dibromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one

6-bromo-3-[[2,3-dibromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one (PubChem CID 126314944) has the molecular formula C25H19Br3FN3O3 and a molecular weight of 668.16 g/mol. Its IUPAC name is 6-bromo-3-[[2,3-dibromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[[2,3-dibromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one
• PubChem CID: 126314944
• Molecular Formula: C25H19Br3FN3O3
• Molecular Weight: 668.16 g/mol
• Exact Mass: 664.90
• IUPAC Name: 6-bromo-3-[[2,3-dibromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one
• SMILES: CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCc2ccccc2F)c(Br)c1Br
• InChI: InChI=1S/C25H19Br3FN3O3/c1-3-21-31-19-9-8-16(26)11-17(19)25(33)32(21)30-12-15-10-20(34-2)24(23(28)22(15)27)35-13-14-6-4-5-7-18(14)29/h4-12H,3,13H2,1-2H3
• InChIKey: YMPDXVDMFWWJPZ-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.16
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[2,3-dibromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[[2,3-dibromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one (CID 126314944) is 6-bromo-3-[[2,3-dibromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[[2,3-dibromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[[2,3-dibromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one is CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCc2ccccc2F)c(Br)c1Br.

What is the InChIKey of 6-bromo-3-[[2,3-dibromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one?

The InChIKey is YMPDXVDMFWWJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Br3FN3O3/c1-3-21-31-19-9-8-16(26)11-17(19)25(33)32(21)30-12-15-10-20(34-2)24(23(28)22(15)27)35-13-14-6-4-5-7-18(14)29/h4-12H,3,13H2,1-2H3.

What are the key properties of 6-bromo-3-[[2,3-dibromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one?

6-bromo-3-[[2,3-dibromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one has a molecular weight of 668.16 g/mol, XLogP of 6.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[[2,3-dibromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-ethylquinazolin-4-one is sourced from PubChem (CID 126314944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).