2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetamide

C21H19Br3N4O4 — CID 126326969

About 2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetamide

2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetamide (PubChem CID 126326969) has the molecular formula C21H19Br3N4O4 and a molecular weight of 631.12 g/mol. Its IUPAC name is 2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetamide.

Molecular Properties

• Compound Name: 2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetamide
• PubChem CID: 126326969
• Molecular Formula: C21H19Br3N4O4
• Molecular Weight: 631.12 g/mol
• Exact Mass: 627.90
• IUPAC Name: 2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetamide
• SMILES: CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(N)=O)c(Br)c1Br
• InChI: InChI=1S/C21H19Br3N4O4/c1-3-4-17-27-14-6-5-12(22)8-13(14)21(30)28(17)26-9-11-7-15(31-2)20(19(24)18(11)23)32-10-16(25)29/h5-9H,3-4,10H2,1-2H3,(H2,25,29)
• InChIKey: FJQWOHFHWUSACR-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 108.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.12
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetamide?

The IUPAC name of 2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetamide (CID 126326969) is 2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetamide.

What is the SMILES notation for 2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetamide?

The canonical SMILES for 2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetamide is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(N)=O)c(Br)c1Br.

What is the InChIKey of 2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetamide?

The InChIKey is FJQWOHFHWUSACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Br3N4O4/c1-3-4-17-27-14-6-5-12(22)8-13(14)21(30)28(17)26-9-11-7-15(31-2)20(19(24)18(11)23)32-10-16(25)29/h5-9H,3-4,10H2,1-2H3,(H2,25,29).

What are the key properties of 2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetamide?

2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetamide has a molecular weight of 631.12 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3-dibromo-4-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetamide is sourced from PubChem (CID 126326969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).