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

C25H19BrI2N4O3 — CID 126301870

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

2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126301870) has the molecular formula C25H19BrI2N4O3 and a molecular weight of 757.16 g/mol. Its IUPAC name is 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]-N-(2-methylphenyl)acetamide
• PubChem CID: 126301870
• Molecular Formula: C25H19BrI2N4O3
• Molecular Weight: 757.16 g/mol
• Exact Mass: 755.87
• IUPAC Name: 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]-N-(2-methylphenyl)acetamide
• SMILES: Cc1ccccc1NC(=O)COc1c(I)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1I
• InChI: InChI=1S/C25H19BrI2N4O3/c1-14-5-3-4-6-21(14)31-23(33)13-35-24-19(27)9-16(10-20(24)28)12-29-32-15(2)30-22-8-7-17(26)11-18(22)25(32)34/h3-12H,13H2,1-2H3,(H,31,33)
• InChIKey: FYUMHQDXUHSUDY-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 85.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.16
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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]-2,6-diiodophenoxy]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]-N-(2-methylphenyl)acetamide (CID 126301870) is 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]-N-(2-methylphenyl)acetamide.

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

The canonical SMILES for 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)COc1c(I)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1I.

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

The InChIKey is FYUMHQDXUHSUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrI2N4O3/c1-14-5-3-4-6-21(14)31-23(33)13-35-24-19(27)9-16(10-20(24)28)12-29-32-15(2)30-22-8-7-17(26)11-18(22)25(32)34/h3-12H,13H2,1-2H3,(H,31,33).

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

2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 757.16 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126301870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).