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

C29H27BrFN5O6 — CID 126324472

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

2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide (PubChem CID 126324472) has the molecular formula C29H27BrFN5O6 and a molecular weight of 640.47 g/mol. Its IUPAC name is 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide
• PubChem CID: 126324472
• Molecular Formula: C29H27BrFN5O6
• Molecular Weight: 640.47 g/mol
• Exact Mass: 639.11
• IUPAC Name: 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide
• SMILES: CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(OCC(=O)Nc2cccc(F)c2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C29H27BrFN5O6/c1-3-5-9-26-34-23-11-10-19(30)14-22(23)29(38)35(26)32-16-18-12-24(36(39)40)28(25(13-18)41-4-2)42-17-27(37)33-21-8-6-7-20(31)15-21/h6-8,10-16H,3-5,9,17H2,1-2H3,(H,33,37)
• InChIKey: VPYHUGQZXVYINN-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 137.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.47
LogP ≤ 5	5.85
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-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide?

The IUPAC name of 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide (CID 126324472) is 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(OCC(=O)Nc2cccc(F)c2)c([N+](=O)[O-])c1.

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

The InChIKey is VPYHUGQZXVYINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrFN5O6/c1-3-5-9-26-34-23-11-10-19(30)14-22(23)29(38)35(26)32-16-18-12-24(36(39)40)28(25(13-18)41-4-2)42-17-27(37)33-21-8-6-7-20(31)15-21/h6-8,10-16H,3-5,9,17H2,1-2H3,(H,33,37).

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

2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide has a molecular weight of 640.47 g/mol, XLogP of 5.85, 12 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-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxy-6-nitrophenoxy]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 126324472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).