2-[4-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methoxyphenyl)acetamide

C28H26N6O5 — CID 4555462

About 2-[4-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methoxyphenyl)acetamide

2-[4-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 4555462) has the molecular formula C28H26N6O5 and a molecular weight of 526.55 g/mol. Its IUPAC name is 2-[4-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 4555462
• Molecular Formula: C28H26N6O5
• Molecular Weight: 526.55 g/mol
• Exact Mass: 526.20
• IUPAC Name: 2-[4-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)CN2C(=O)NC(=Cc3cc(C)n(-n4c(C)nc5ccccc5c4=O)c3C)C2=O)cc1
• InChI: InChI=1S/C28H26N6O5/c1-16-13-19(17(2)33(16)34-18(3)29-23-8-6-5-7-22(23)26(34)36)14-24-27(37)32(28(38)31-24)15-25(35)30-20-9-11-21(39-4)12-10-20/h5-14H,15H2,1-4H3,(H,30,35)(H,31,38)
• InChIKey: ZFTPCJRNWRDCRR-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 127.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.55
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_F(8)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[4-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methoxyphenyl)acetamide (CID 4555462) is 2-[4-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[4-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methoxyphenyl)acetamide?

The canonical SMILES for 2-[4-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CN2C(=O)NC(=Cc3cc(C)n(-n4c(C)nc5ccccc5c4=O)c3C)C2=O)cc1.

What is the InChIKey of 2-[4-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methoxyphenyl)acetamide?

The InChIKey is ZFTPCJRNWRDCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O5/c1-16-13-19(17(2)33(16)34-18(3)29-23-8-6-5-7-22(23)26(34)36)14-24-27(37)32(28(38)31-24)15-25(35)30-20-9-11-21(39-4)12-10-20/h5-14H,15H2,1-4H3,(H,30,35)(H,31,38).

What are the key properties of 2-[4-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methoxyphenyl)acetamide?

2-[4-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 526.55 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 4555462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).