4-[[4-amino-6-(4-iodoanilino)-1,3,5-triazin-2-yl]amino]benzonitrile;5,5-diethyl-1,3-diazinane-2,4,6-trione

C24H24IN9O3 — CID 67107712

About 4-[[4-amino-6-(4-iodoanilino)-1,3,5-triazin-2-yl]amino]benzonitrile;5,5-diethyl-1,3-diazinane-2,4,6-trione

4-[[4-amino-6-(4-iodoanilino)-1,3,5-triazin-2-yl]amino]benzonitrile;5,5-diethyl-1,3-diazinane-2,4,6-trione (PubChem CID 67107712) has the molecular formula C24H24IN9O3 and a molecular weight of 613.42 g/mol. Its IUPAC name is 4-[[4-amino-6-(4-iodoanilino)-1,3,5-triazin-2-yl]amino]benzonitrile;5,5-diethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 4-[[4-amino-6-(4-iodoanilino)-1,3,5-triazin-2-yl]amino]benzonitrile;5,5-diethyl-1,3-diazinane-2,4,6-trione
• PubChem CID: 67107712
• Molecular Formula: C24H24IN9O3
• Molecular Weight: 613.42 g/mol
• Exact Mass: 613.10
• IUPAC Name: 4-[[4-amino-6-(4-iodoanilino)-1,3,5-triazin-2-yl]amino]benzonitrile;5,5-diethyl-1,3-diazinane-2,4,6-trione
• SMILES: CCC1(CC)C(=O)NC(=O)NC1=O.N#Cc1ccc(Nc2nc(N)nc(Nc3ccc(I)cc3)n2)cc1
• InChI: InChI=1S/C16H12IN7.C8H12N2O3/c17-11-3-7-13(8-4-11)21-16-23-14(19)22-15(24-16)20-12-5-1-10(9-18)2-6-12;1-3-8(4-2)5(11)9-7(13)10-6(8)12/h1-8H,(H4,19,20,21,22,23,24);3-4H2,1-2H3,(H2,9,10,11,12,13)
• InChIKey: GTKWJSGMOFSXFI-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 187.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.42
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-6-(4-iodoanilino)-1,3,5-triazin-2-yl]amino]benzonitrile;5,5-diethyl-1,3-diazinane-2,4,6-trione?

The IUPAC name of 4-[[4-amino-6-(4-iodoanilino)-1,3,5-triazin-2-yl]amino]benzonitrile;5,5-diethyl-1,3-diazinane-2,4,6-trione (CID 67107712) is 4-[[4-amino-6-(4-iodoanilino)-1,3,5-triazin-2-yl]amino]benzonitrile;5,5-diethyl-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 4-[[4-amino-6-(4-iodoanilino)-1,3,5-triazin-2-yl]amino]benzonitrile;5,5-diethyl-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 4-[[4-amino-6-(4-iodoanilino)-1,3,5-triazin-2-yl]amino]benzonitrile;5,5-diethyl-1,3-diazinane-2,4,6-trione is CCC1(CC)C(=O)NC(=O)NC1=O.N#Cc1ccc(Nc2nc(N)nc(Nc3ccc(I)cc3)n2)cc1.

What is the InChIKey of 4-[[4-amino-6-(4-iodoanilino)-1,3,5-triazin-2-yl]amino]benzonitrile;5,5-diethyl-1,3-diazinane-2,4,6-trione?

The InChIKey is GTKWJSGMOFSXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12IN7.C8H12N2O3/c17-11-3-7-13(8-4-11)21-16-23-14(19)22-15(24-16)20-12-5-1-10(9-18)2-6-12;1-3-8(4-2)5(11)9-7(13)10-6(8)12/h1-8H,(H4,19,20,21,22,23,24);3-4H2,1-2H3,(H2,9,10,11,12,13).

What are the key properties of 4-[[4-amino-6-(4-iodoanilino)-1,3,5-triazin-2-yl]amino]benzonitrile;5,5-diethyl-1,3-diazinane-2,4,6-trione?

4-[[4-amino-6-(4-iodoanilino)-1,3,5-triazin-2-yl]amino]benzonitrile;5,5-diethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 613.42 g/mol, XLogP of 3.58, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-amino-6-(4-iodoanilino)-1,3,5-triazin-2-yl]amino]benzonitrile;5,5-diethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 67107712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).