2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetamide

C21H20BrIN4O4 — CID 126309876

About 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetamide

2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetamide (PubChem CID 126309876) has the molecular formula C21H20BrIN4O4 and a molecular weight of 599.22 g/mol. Its IUPAC name is 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetamide.

Molecular Properties

• Compound Name: 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetamide
• PubChem CID: 126309876
• Molecular Formula: C21H20BrIN4O4
• Molecular Weight: 599.22 g/mol
• Exact Mass: 597.97
• IUPAC Name: 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetamide
• SMILES: COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(N)=O
• InChI: InChI=1S/C21H20BrIN4O4/c1-11(2)20-26-16-5-4-13(22)8-14(16)21(29)27(20)25-9-12-6-15(23)19(17(7-12)30-3)31-10-18(24)28/h4-9,11H,10H2,1-3H3,(H2,24,28)
• InChIKey: JJKTYYGYKJPIJV-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 108.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.22
LogP ≤ 5	3.64
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-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetamide?

The IUPAC name of 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetamide (CID 126309876) is 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetamide.

What is the SMILES notation for 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetamide?

The canonical SMILES for 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetamide is COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(N)=O.

What is the InChIKey of 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetamide?

The InChIKey is JJKTYYGYKJPIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrIN4O4/c1-11(2)20-26-16-5-4-13(22)8-14(16)21(29)27(20)25-9-12-6-15(23)19(17(7-12)30-3)31-10-18(24)28/h4-9,11H,10H2,1-3H3,(H2,24,28).

What are the key properties of 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetamide?

2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetamide has a molecular weight of 599.22 g/mol, XLogP of 3.64, 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-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]acetamide is sourced from PubChem (CID 126309876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).