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

C28H26N6O4 — CID 5114975

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

2-[4-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methylphenyl)acetamide (PubChem CID 5114975) has the molecular formula C28H26N6O4 and a molecular weight of 510.55 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-(2-methylphenyl)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-(2-methylphenyl)acetamide
• PubChem CID: 5114975
• Molecular Formula: C28H26N6O4
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.20
• IUPAC Name: 2-[4-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methylphenyl)acetamide
• SMILES: Cc1ccccc1NC(=O)CN1C(=O)NC(=Cc2cc(C)n(-n3c(C)nc4ccccc4c3=O)c2C)C1=O
• InChI: InChI=1S/C28H26N6O4/c1-16-9-5-7-11-22(16)30-25(35)15-32-27(37)24(31-28(32)38)14-20-13-17(2)33(18(20)3)34-19(4)29-23-12-8-6-10-21(23)26(34)36/h5-14H,15H2,1-4H3,(H,30,35)(H,31,38)
• InChIKey: UVOYQRWPTWVBIW-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 118.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(2-methylphenyl)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-(2-methylphenyl)acetamide (CID 5114975) is 2-[4-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methylphenyl)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-(2-methylphenyl)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-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)CN1C(=O)NC(=Cc2cc(C)n(-n3c(C)nc4ccccc4c3=O)c2C)C1=O.

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-(2-methylphenyl)acetamide?

The InChIKey is UVOYQRWPTWVBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O4/c1-16-9-5-7-11-22(16)30-25(35)15-32-27(37)24(31-28(32)38)14-20-13-17(2)33(18(20)3)34-19(4)29-23-12-8-6-10-21(23)26(34)36/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-(2-methylphenyl)acetamide?

2-[4-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methylphenyl)acetamide has a molecular weight of 510.55 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-(2-methylphenyl)acetamide is sourced from PubChem (CID 5114975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).