2-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile

C26H21BrN4O3 — CID 126293577

About 2-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile

2-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile (PubChem CID 126293577) has the molecular formula C26H21BrN4O3 and a molecular weight of 517.38 g/mol. Its IUPAC name is 2-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile
• PubChem CID: 126293577
• Molecular Formula: C26H21BrN4O3
• Molecular Weight: 517.38 g/mol
• Exact Mass: 516.08
• IUPAC Name: 2-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile
• SMILES: CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1OCc1ccccc1C#N
• InChI: InChI=1S/C26H21BrN4O3/c1-3-33-25-12-18(8-11-24(25)34-16-20-7-5-4-6-19(20)14-28)15-29-31-17(2)30-23-10-9-21(27)13-22(23)26(31)32/h4-13,15H,3,16H2,1-2H3
• InChIKey: VCSDUBSIIORGJU-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 89.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.38
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile (CID 126293577) is 2-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile is CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1OCc1ccccc1C#N.

What is the InChIKey of 2-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile?

The InChIKey is VCSDUBSIIORGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrN4O3/c1-3-33-25-12-18(8-11-24(25)34-16-20-7-5-4-6-19(20)14-28)15-29-31-17(2)30-23-10-9-21(27)13-22(23)26(31)32/h4-13,15H,3,16H2,1-2H3.

What are the key properties of 2-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile?

2-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile has a molecular weight of 517.38 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 126293577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).