[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenyl] acetate

C22H21BrN4O6 — CID 126323496

About [4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenyl] acetate

[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenyl] acetate (PubChem CID 126323496) has the molecular formula C22H21BrN4O6 and a molecular weight of 517.34 g/mol. Its IUPAC name is [4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenyl] acetate.

Molecular Properties

• Compound Name: [4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenyl] acetate
• PubChem CID: 126323496
• Molecular Formula: C22H21BrN4O6
• Molecular Weight: 517.34 g/mol
• Exact Mass: 516.06
• IUPAC Name: [4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenyl] acetate
• SMILES: CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC(C)=O)c([N+](=O)[O-])c1
• InChI: InChI=1S/C22H21BrN4O6/c1-4-5-6-20-25-17-8-7-15(23)11-16(17)22(29)26(20)24-12-14-9-18(27(30)31)21(33-13(2)28)19(10-14)32-3/h7-12H,4-6H2,1-3H3
• InChIKey: PUTDDQORKJFVID-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 125.92 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.34
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	0
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenyl] acetate?

The IUPAC name of [4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenyl] acetate (CID 126323496) is [4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenyl] acetate.

What is the SMILES notation for [4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenyl] acetate?

The canonical SMILES for [4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenyl] acetate is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC(C)=O)c([N+](=O)[O-])c1.

What is the InChIKey of [4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenyl] acetate?

The InChIKey is PUTDDQORKJFVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O6/c1-4-5-6-20-25-17-8-7-15(23)11-16(17)22(29)26(20)24-12-14-9-18(27(30)31)21(33-13(2)28)19(10-14)32-3/h7-12H,4-6H2,1-3H3.

What are the key properties of [4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenyl] acetate?

[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenyl] acetate has a molecular weight of 517.34 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-nitrophenyl] acetate is sourced from PubChem (CID 126323496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).