1-(3,5-dimethylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C22H22N2O3 — CID 4310521

About 1-(3,5-dimethylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione

1-(3,5-dimethylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 4310521) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1-(3,5-dimethylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 4310521
• Molecular Formula: C22H22N2O3
• Molecular Weight: 362.43 g/mol
• Exact Mass: 362.16
• IUPAC Name: 1-(3,5-dimethylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(C(C)C)cc3)C2=O)c1
• InChI: InChI=1S/C22H22N2O3/c1-13(2)17-7-5-16(6-8-17)12-19-20(25)23-22(27)24(21(19)26)18-10-14(3)9-15(4)11-18/h5-13H,1-4H3,(H,23,25,27)
• InChIKey: YHNMDTOIAMTODB-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.43
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-(3,5-dimethylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of 1-(3,5-dimethylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 4310521) is 1-(3,5-dimethylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 1-(3,5-dimethylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 1-(3,5-dimethylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione is Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(C(C)C)cc3)C2=O)c1.

What is the InChIKey of 1-(3,5-dimethylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is YHNMDTOIAMTODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-13(2)17-7-5-16(6-8-17)12-19-20(25)23-22(27)24(21(19)26)18-10-14(3)9-15(4)11-18/h5-13H,1-4H3,(H,23,25,27).

What are the key properties of 1-(3,5-dimethylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?

1-(3,5-dimethylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 362.43 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dimethylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 4310521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).