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

C24H18BrN5O6 — CID 126360995

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

2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126360995) has the molecular formula C24H18BrN5O6 and a molecular weight of 552.34 g/mol. Its IUPAC name is 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 126360995
• Molecular Formula: C24H18BrN5O6
• Molecular Weight: 552.34 g/mol
• Exact Mass: 551.04
• IUPAC Name: 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)COc2c(C=Nn3c(=O)[nH]c4ccccc4c3=O)cc(Br)cc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C24H18BrN5O6/c1-14-6-8-17(9-7-14)27-21(31)13-36-22-15(10-16(25)11-20(22)30(34)35)12-26-29-23(32)18-4-2-3-5-19(18)28-24(29)33/h2-12H,13H2,1H3,(H,27,31)(H,28,33)
• InChIKey: CRCQATFLJSFCSJ-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 148.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.34
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-methylphenyl)acetamide (CID 126360995) is 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)COc2c(C=Nn3c(=O)[nH]c4ccccc4c3=O)cc(Br)cc2[N+](=O)[O-])cc1.

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

The InChIKey is CRCQATFLJSFCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrN5O6/c1-14-6-8-17(9-7-14)27-21(31)13-36-22-15(10-16(25)11-20(22)30(34)35)12-26-29-23(32)18-4-2-3-5-19(18)28-24(29)33/h2-12H,13H2,1H3,(H,27,31)(H,28,33).

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

2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 552.34 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126360995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).