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

C27H22Br2FN5O5 — CID 126308072

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

2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 126308072) has the molecular formula C27H22Br2FN5O5 and a molecular weight of 675.31 g/mol. Its IUPAC name is 2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126308072
• Molecular Formula: C27H22Br2FN5O5
• Molecular Weight: 675.31 g/mol
• Exact Mass: 673.00
• IUPAC Name: 2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide
• SMILES: CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C27H22Br2FN5O5/c1-27(2,3)26-33-20-9-8-16(28)11-18(20)25(37)34(26)31-13-15-10-17(29)12-22(35(38)39)24(15)40-14-23(36)32-21-7-5-4-6-19(21)30/h4-13H,14H2,1-3H3,(H,32,36)
• InChIKey: BXNUTSSLDYPVST-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 128.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.31
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide (CID 126308072) is 2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide is CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1F.

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

The InChIKey is BXNUTSSLDYPVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Br2FN5O5/c1-27(2,3)26-33-20-9-8-16(28)11-18(20)25(37)34(26)31-13-15-10-17(29)12-22(35(38)39)24(15)40-14-23(36)32-21-7-5-4-6-19(21)30/h4-13H,14H2,1-3H3,(H,32,36).

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

2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 675.31 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126308072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).