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

C28H26BrFN4O4 — CID 126289157

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

2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 126289157) has the molecular formula C28H26BrFN4O4 and a molecular weight of 581.44 g/mol. Its IUPAC name is 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126289157
• Molecular Formula: C28H26BrFN4O4
• Molecular Weight: 581.44 g/mol
• Exact Mass: 580.11
• IUPAC Name: 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(2-fluorophenyl)acetamide
• SMILES: COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C28H26BrFN4O4/c1-28(2,3)27-33-21-11-10-18(29)14-19(21)26(36)34(27)31-15-17-9-12-23(24(13-17)37-4)38-16-25(35)32-22-8-6-5-7-20(22)30/h5-15H,16H2,1-4H3,(H,32,35)
• InChIKey: IDDNNXKMJMNZPR-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.44
LogP ≤ 5	5.50
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-methoxyphenoxy]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(2-fluorophenyl)acetamide (CID 126289157) is 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(2-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(2-fluorophenyl)acetamide is COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)Nc1ccccc1F.

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

The InChIKey is IDDNNXKMJMNZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrFN4O4/c1-28(2,3)27-33-21-11-10-18(29)14-19(21)26(36)34(27)31-15-17-9-12-23(24(13-17)37-4)38-16-25(35)32-22-8-6-5-7-20(22)30/h5-15H,16H2,1-4H3,(H,32,35).

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

2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 581.44 g/mol, XLogP of 5.50, 7 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-methoxyphenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126289157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).