2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid

C20H17BrIN3O5 — CID 126300750

About 2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid

2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid (PubChem CID 126300750) has the molecular formula C20H17BrIN3O5 and a molecular weight of 586.18 g/mol. Its IUPAC name is 2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid
• PubChem CID: 126300750
• Molecular Formula: C20H17BrIN3O5
• Molecular Weight: 586.18 g/mol
• Exact Mass: 584.94
• IUPAC Name: 2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid
• SMILES: CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(=O)O)c(OC)c1
• InChI: InChI=1S/C20H17BrIN3O5/c1-3-17-24-15-5-4-12(21)8-13(15)20(28)25(17)23-9-11-6-14(22)19(16(7-11)29-2)30-10-18(26)27/h4-9H,3,10H2,1-2H3,(H,26,27)
• InChIKey: MTFRZPBMPAYPFZ-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 103.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.18
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid?

The IUPAC name of 2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid (CID 126300750) is 2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid.

What is the SMILES notation for 2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid?

The canonical SMILES for 2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid is CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(=O)O)c(OC)c1.

What is the InChIKey of 2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid?

The InChIKey is MTFRZPBMPAYPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrIN3O5/c1-3-17-24-15-5-4-12(21)8-13(15)20(28)25(17)23-9-11-6-14(22)19(16(7-11)29-2)30-10-18(26)27/h4-9H,3,10H2,1-2H3,(H,26,27).

What are the key properties of 2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid?

2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid has a molecular weight of 586.18 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 126300750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).