2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetonitrile

C22H20BrClN4O3 — CID 126323545

About 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetonitrile

2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetonitrile (PubChem CID 126323545) has the molecular formula C22H20BrClN4O3 and a molecular weight of 503.78 g/mol. Its IUPAC name is 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetonitrile
• PubChem CID: 126323545
• Molecular Formula: C22H20BrClN4O3
• Molecular Weight: 503.78 g/mol
• Exact Mass: 502.04
• IUPAC Name: 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetonitrile
• SMILES: CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC#N)c(OCC)c1
• InChI: InChI=1S/C22H20BrClN4O3/c1-3-5-20-27-18-7-6-15(23)12-16(18)22(29)28(20)26-13-14-10-17(24)21(31-9-8-25)19(11-14)30-4-2/h6-7,10-13H,3-5,9H2,1-2H3
• InChIKey: QGKWOEPKPBLXIO-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 89.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.78
LogP ≤ 5	4.95
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-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetonitrile?

The IUPAC name of 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetonitrile (CID 126323545) is 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetonitrile.

What is the SMILES notation for 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetonitrile?

The canonical SMILES for 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetonitrile is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC#N)c(OCC)c1.

What is the InChIKey of 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetonitrile?

The InChIKey is QGKWOEPKPBLXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrClN4O3/c1-3-5-20-27-18-7-6-15(23)12-16(18)22(29)28(20)26-13-14-10-17(24)21(31-9-8-25)19(11-14)30-4-2/h6-7,10-13H,3-5,9H2,1-2H3.

What are the key properties of 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetonitrile?

2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetonitrile has a molecular weight of 503.78 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetonitrile is sourced from PubChem (CID 126323545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).