2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]-N-(2-fluorophenyl)acetamide

C29H28BrFN4O5 — CID 126302123

About 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]-N-(2-fluorophenyl)acetamide

2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 126302123) has the molecular formula C29H28BrFN4O5 and a molecular weight of 611.47 g/mol. Its IUPAC name is 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126302123
• Molecular Formula: C29H28BrFN4O5
• Molecular Weight: 611.47 g/mol
• Exact Mass: 610.12
• IUPAC Name: 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]-N-(2-fluorophenyl)acetamide
• SMILES: COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C29H28BrFN4O5/c1-29(2,3)28-34-21-11-10-18(30)14-19(21)27(37)35(28)32-15-17-12-23(38-4)26(24(13-17)39-5)40-16-25(36)33-22-9-7-6-8-20(22)31/h6-15H,16H2,1-5H3,(H,33,36)
• InChIKey: GQEKSOORMIKMHP-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 104.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.47
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]-N-(2-fluorophenyl)acetamide (CID 126302123) is 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]-N-(2-fluorophenyl)acetamide.

What is the SMILES notation for 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]-N-(2-fluorophenyl)acetamide?

The canonical SMILES for 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]-N-(2-fluorophenyl)acetamide is COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)Nc1ccccc1F.

What is the InChIKey of 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]-N-(2-fluorophenyl)acetamide?

The InChIKey is GQEKSOORMIKMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BrFN4O5/c1-29(2,3)28-34-21-11-10-18(30)14-19(21)27(37)35(28)32-15-17-12-23(38-4)26(24(13-17)39-5)40-16-25(36)33-22-9-7-6-8-20(22)31/h6-15H,16H2,1-5H3,(H,33,36).

What are the key properties of 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]-N-(2-fluorophenyl)acetamide?

2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 611.47 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126302123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).