5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione

C28H25N5O5 — CID 3938691

About 5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione

5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 3938691) has the molecular formula C28H25N5O5 and a molecular weight of 511.54 g/mol. Its IUPAC name is 5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 3938691
• Molecular Formula: C28H25N5O5
• Molecular Weight: 511.54 g/mol
• Exact Mass: 511.19
• IUPAC Name: 5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
• SMILES: CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-n4c(C)nc5ccccc5c4=O)c3C)C2=O)cc1
• InChI: InChI=1S/C28H25N5O5/c1-5-38-21-12-10-20(11-13-21)31-26(35)23(25(34)30-28(31)37)15-19-14-16(2)32(17(19)3)33-18(4)29-24-9-7-6-8-22(24)27(33)36/h6-15H,5H2,1-4H3,(H,30,34,37)
• InChIKey: CUMPAWHWXKWVNE-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 115.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.54
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 3938691) is 5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione is CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-n4c(C)nc5ccccc5c4=O)c3C)C2=O)cc1.

What is the InChIKey of 5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?

The InChIKey is CUMPAWHWXKWVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O5/c1-5-38-21-12-10-20(11-13-21)31-26(35)23(25(34)30-28(31)37)15-19-14-16(2)32(17(19)3)33-18(4)29-24-9-7-6-8-22(24)27(33)36/h6-15H,5H2,1-4H3,(H,30,34,37).

What are the key properties of 5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?

5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 511.54 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3938691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).