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

C27H24BrFN4O3 — CID 126290331

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

2-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide (PubChem CID 126290331) has the molecular formula C27H24BrFN4O3 and a molecular weight of 551.42 g/mol. Its IUPAC name is 2-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
• PubChem CID: 126290331
• Molecular Formula: C27H24BrFN4O3
• Molecular Weight: 551.42 g/mol
• Exact Mass: 550.10
• IUPAC Name: 2-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
• SMILES: CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)Nc2cccc(F)c2)c1
• InChI: InChI=1S/C27H24BrFN4O3/c1-27(2,3)26-32-23-11-10-18(28)13-22(23)25(35)33(26)30-15-17-6-4-9-21(12-17)36-16-24(34)31-20-8-5-7-19(29)14-20/h4-15H,16H2,1-3H3,(H,31,34)
• InChIKey: UANCXNPQFVVFNB-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 85.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.42
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide (CID 126290331) is 2-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide is CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)Nc2cccc(F)c2)c1.

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

The InChIKey is UANCXNPQFVVFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrFN4O3/c1-27(2,3)26-32-23-11-10-18(28)13-22(23)25(35)33(26)30-15-17-6-4-9-21(12-17)36-16-24(34)31-20-8-5-7-19(29)14-20/h4-15H,16H2,1-3H3,(H,31,34).

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

2-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide has a molecular weight of 551.42 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 126290331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).