(5Z)-1-(3,4-dichlorophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione

C24H21Cl2N3O3 — CID 50864396

About (5Z)-1-(3,4-dichlorophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-(3,4-dichlorophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 50864396) has the molecular formula C24H21Cl2N3O3 and a molecular weight of 470.36 g/mol. Its IUPAC name is (5Z)-1-(3,4-dichlorophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5Z)-1-(3,4-dichlorophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 50864396
• Molecular Formula: C24H21Cl2N3O3
• Molecular Weight: 470.36 g/mol
• Exact Mass: 469.10
• IUPAC Name: (5Z)-1-(3,4-dichlorophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CC1=CC(C)(C)N(C)c2ccc(/C=C3/C(=O)NC(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)cc21
• InChI: InChI=1S/C24H21Cl2N3O3/c1-13-12-24(2,3)28(4)20-8-5-14(9-16(13)20)10-17-21(30)27-23(32)29(22(17)31)15-6-7-18(25)19(26)11-15/h5-12H,1-4H3,(H,27,30,32)/b17-10-
• InChIKey: NUNCBMFVFSPSKL-YVLHZVERSA-N
• XLogP: 5.29
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.36
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', '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 (5Z)-1-(3,4-dichlorophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5Z)-1-(3,4-dichlorophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 50864396) is (5Z)-1-(3,4-dichlorophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5Z)-1-(3,4-dichlorophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5Z)-1-(3,4-dichlorophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is CC1=CC(C)(C)N(C)c2ccc(/C=C3/C(=O)NC(=O)N(c4ccc(Cl)c(Cl)c4)C3=O)cc21.

What is the InChIKey of (5Z)-1-(3,4-dichlorophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is NUNCBMFVFSPSKL-YVLHZVERSA-N. The full InChI is InChI=1S/C24H21Cl2N3O3/c1-13-12-24(2,3)28(4)20-8-5-14(9-16(13)20)10-17-21(30)27-23(32)29(22(17)31)15-6-7-18(25)19(26)11-15/h5-12H,1-4H3,(H,27,30,32)/b17-10-.

What are the key properties of (5Z)-1-(3,4-dichlorophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

(5Z)-1-(3,4-dichlorophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 470.36 g/mol, XLogP of 5.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-1-(3,4-dichlorophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50864396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).