2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide

C26H22BrIN4O4 — CID 126308407

About 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide

2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126308407) has the molecular formula C26H22BrIN4O4 and a molecular weight of 661.29 g/mol. Its IUPAC name is 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 126308407
• Molecular Formula: C26H22BrIN4O4
• Molecular Weight: 661.29 g/mol
• Exact Mass: 659.99
• IUPAC Name: 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
• SMILES: COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C26H22BrIN4O4/c1-15-4-7-19(8-5-15)31-24(33)14-36-25-21(28)10-17(11-23(25)35-3)13-29-32-16(2)30-22-9-6-18(27)12-20(22)26(32)34/h4-13H,14H2,1-3H3,(H,31,33)
• InChIKey: CIILZQZGDJUSNX-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 94.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.29
LogP ≤ 5	5.29
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-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide (CID 126308407) is 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide is COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(=O)Nc1ccc(C)cc1.

What is the InChIKey of 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?

The InChIKey is CIILZQZGDJUSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrIN4O4/c1-15-4-7-19(8-5-15)31-24(33)14-36-25-21(28)10-17(11-23(25)35-3)13-29-32-16(2)30-22-9-6-18(27)12-20(22)26(32)34/h4-13H,14H2,1-3H3,(H,31,33).

What are the key properties of 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?

2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 661.29 g/mol, XLogP of 5.29, 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-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126308407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).