(5E)-1-(3-bromophenyl)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione

C25H26BrN3O3 — CID 132679516

About (5E)-1-(3-bromophenyl)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(3-bromophenyl)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 132679516) has the molecular formula C25H26BrN3O3 and a molecular weight of 496.41 g/mol. Its IUPAC name is (5E)-1-(3-bromophenyl)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(3-bromophenyl)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 132679516
• Molecular Formula: C25H26BrN3O3
• Molecular Weight: 496.41 g/mol
• Exact Mass: 495.12
• IUPAC Name: (5E)-1-(3-bromophenyl)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CCN1c2ccc(/C=C3\C(=O)NC(=O)N(c4cccc(Br)c4)C3=O)cc2C(C)CC1(C)C
• InChI: InChI=1S/C25H26BrN3O3/c1-5-28-21-10-9-16(11-19(21)15(2)14-25(28,3)4)12-20-22(30)27-24(32)29(23(20)31)18-8-6-7-17(26)13-18/h6-13,15H,5,14H2,1-4H3,(H,27,30,32)/b20-12+
• InChIKey: FAESPULWIFWBAS-UDWIEESQSA-N
• XLogP: 5.23
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.41
LogP ≤ 5	5.23
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 (5E)-1-(3-bromophenyl)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(3-bromophenyl)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 132679516) is (5E)-1-(3-bromophenyl)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5E)-1-(3-bromophenyl)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-1-(3-bromophenyl)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is CCN1c2ccc(/C=C3\C(=O)NC(=O)N(c4cccc(Br)c4)C3=O)cc2C(C)CC1(C)C.

What is the InChIKey of (5E)-1-(3-bromophenyl)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is FAESPULWIFWBAS-UDWIEESQSA-N. The full InChI is InChI=1S/C25H26BrN3O3/c1-5-28-21-10-9-16(11-19(21)15(2)14-25(28,3)4)12-20-22(30)27-24(32)29(23(20)31)18-8-6-7-17(26)13-18/h6-13,15H,5,14H2,1-4H3,(H,27,30,32)/b20-12+.

What are the key properties of (5E)-1-(3-bromophenyl)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

(5E)-1-(3-bromophenyl)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 496.41 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(3-bromophenyl)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 132679516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).