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

C28H25BrFN5O6 — CID 126288915

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

2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 126288915) has the molecular formula C28H25BrFN5O6 and a molecular weight of 626.44 g/mol. Its IUPAC name is 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126288915
• Molecular Formula: C28H25BrFN5O6
• Molecular Weight: 626.44 g/mol
• Exact Mass: 625.10
• IUPAC Name: 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide
• SMILES: COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C28H25BrFN5O6/c1-28(2,3)27-33-20-10-9-17(29)13-18(20)26(37)34(27)31-14-16-11-22(35(38)39)25(23(12-16)40-4)41-15-24(36)32-21-8-6-5-7-19(21)30/h5-14H,15H2,1-4H3,(H,32,36)
• InChIKey: NTXAEULUFFWPOK-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 137.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.44
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide (CID 126288915) is 2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide.

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

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

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

The InChIKey is NTXAEULUFFWPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrFN5O6/c1-28(2,3)27-33-20-10-9-17(29)13-18(20)26(37)34(27)31-14-16-11-22(35(38)39)25(23(12-16)40-4)41-15-24(36)32-21-8-6-5-7-19(21)30/h5-14H,15H2,1-4H3,(H,32,36).

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

2-[4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 626.44 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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-methoxy-6-nitrophenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126288915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).