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

C28H25N5O6 — CID 4038019

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

1-(2,4-dimethoxyphenyl)-5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 4038019) has the molecular formula C28H25N5O6 and a molecular weight of 527.54 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1-(2,4-dimethoxyphenyl)-5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 4038019
• Molecular Formula: C28H25N5O6
• Molecular Weight: 527.54 g/mol
• Exact Mass: 527.18
• IUPAC Name: 1-(2,4-dimethoxyphenyl)-5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-n4c(C)nc5ccccc5c4=O)c3C)C2=O)c(OC)c1
• InChI: InChI=1S/C28H25N5O6/c1-15-12-18(16(2)32(15)33-17(3)29-22-9-7-6-8-20(22)27(33)36)13-21-25(34)30-28(37)31(26(21)35)23-11-10-19(38-4)14-24(23)39-5/h6-14H,1-5H3,(H,30,34,37)
• InChIKey: FWCHMIVROHDUBJ-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 124.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.54
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 1-(2,4-dimethoxyphenyl)-5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 4038019) is 1-(2,4-dimethoxyphenyl)-5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for 1-(2,4-dimethoxyphenyl)-5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-n4c(C)nc5ccccc5c4=O)c3C)C2=O)c(OC)c1.

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

The InChIKey is FWCHMIVROHDUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O6/c1-15-12-18(16(2)32(15)33-17(3)29-22-9-7-6-8-20(22)27(33)36)13-21-25(34)30-28(37)31(26(21)35)23-11-10-19(38-4)14-24(23)39-5/h6-14H,1-5H3,(H,30,34,37).

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

1-(2,4-dimethoxyphenyl)-5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 527.54 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dimethoxyphenyl)-5-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 4038019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).