6-bromo-3-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one

C20H18BrCl2N3O2 — CID 126328898

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

6-bromo-3-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one (PubChem CID 126328898) has the molecular formula C20H18BrCl2N3O2 and a molecular weight of 483.19 g/mol. Its IUPAC name is 6-bromo-3-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
• PubChem CID: 126328898
• Molecular Formula: C20H18BrCl2N3O2
• Molecular Weight: 483.19 g/mol
• Exact Mass: 481.00
• IUPAC Name: 6-bromo-3-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one
• SMILES: CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC)c(Cl)c1
• InChI: InChI=1S/C20H18BrCl2N3O2/c1-3-5-18-25-17-7-6-13(21)10-14(17)20(27)26(18)24-11-12-8-15(22)19(28-4-2)16(23)9-12/h6-11H,3-5H2,1-2H3
• InChIKey: KUEYTOAZOGKKGL-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 56.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.19
LogP ≤ 5	5.70
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-dichloro-4-ethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one (CID 126328898) is 6-bromo-3-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one.

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

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

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

The InChIKey is KUEYTOAZOGKKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrCl2N3O2/c1-3-5-18-25-17-7-6-13(21)10-14(17)20(27)26(18)24-11-12-8-15(22)19(28-4-2)16(23)9-12/h6-11H,3-5H2,1-2H3.

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

6-bromo-3-[(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one has a molecular weight of 483.19 g/mol, XLogP of 5.70, 6 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-dichloro-4-ethoxyphenyl)methylideneamino]-2-propylquinazolin-4-one is sourced from PubChem (CID 126328898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).