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

C29H27BrClFN4O4 — CID 126286268

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

2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 126286268) has the molecular formula C29H27BrClFN4O4 and a molecular weight of 629.91 g/mol. Its IUPAC name is 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126286268
• Molecular Formula: C29H27BrClFN4O4
• Molecular Weight: 629.91 g/mol
• Exact Mass: 628.09
• IUPAC Name: 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide
• SMILES: CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C29H27BrClFN4O4/c1-5-39-24-13-17(12-20(31)26(24)40-16-25(37)34-23-9-7-6-8-21(23)32)15-33-36-27(38)19-14-18(30)10-11-22(19)35-28(36)29(2,3)4/h6-15H,5,16H2,1-4H3,(H,34,37)
• InChIKey: JKFZLPNFLIBFEO-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.91
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
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-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide (CID 126286268) is 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide is CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(=O)Nc1ccccc1F.

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

The InChIKey is JKFZLPNFLIBFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrClFN4O4/c1-5-39-24-13-17(12-20(31)26(24)40-16-25(37)34-23-9-7-6-8-21(23)32)15-33-36-27(38)19-14-18(30)10-11-22(19)35-28(36)29(2,3)4/h6-15H,5,16H2,1-4H3,(H,34,37).

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

2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 629.91 g/mol, XLogP of 6.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-chloro-6-ethoxyphenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126286268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).