2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]-N-(4-methylphenyl)acetamide

C24H18I2N4O4 — CID 126353779

About 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]-N-(4-methylphenyl)acetamide

2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126353779) has the molecular formula C24H18I2N4O4 and a molecular weight of 680.24 g/mol. Its IUPAC name is 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 126353779
• Molecular Formula: C24H18I2N4O4
• Molecular Weight: 680.24 g/mol
• Exact Mass: 679.94
• IUPAC Name: 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]-N-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)COc2c(I)cc(C=Nn3c(=O)[nH]c4ccccc4c3=O)cc2I)cc1
• InChI: InChI=1S/C24H18I2N4O4/c1-14-6-8-16(9-7-14)28-21(31)13-34-22-18(25)10-15(11-19(22)26)12-27-30-23(32)17-4-2-3-5-20(17)29-24(30)33/h2-12H,13H2,1H3,(H,28,31)(H,29,33)
• InChIKey: NQRQSDHAOHVFTH-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 105.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.24
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
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-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]-N-(4-methylphenyl)acetamide (CID 126353779) is 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)COc2c(I)cc(C=Nn3c(=O)[nH]c4ccccc4c3=O)cc2I)cc1.

What is the InChIKey of 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]-N-(4-methylphenyl)acetamide?

The InChIKey is NQRQSDHAOHVFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18I2N4O4/c1-14-6-8-16(9-7-14)28-21(31)13-34-22-18(25)10-15(11-19(22)26)12-27-30-23(32)17-4-2-3-5-20(17)29-24(30)33/h2-12H,13H2,1H3,(H,28,31)(H,29,33).

What are the key properties of 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]-N-(4-methylphenyl)acetamide?

2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 680.24 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-2,6-diiodophenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126353779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).