2-[(E)-[[4-(benzylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-diiodophenol

C21H21I2N7O2 — CID 135509019

About 2-[(E)-[[4-(benzylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-diiodophenol

2-[(E)-[[4-(benzylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-diiodophenol (PubChem CID 135509019) has the molecular formula C21H21I2N7O2 and a molecular weight of 657.25 g/mol. Its IUPAC name is 2-[(E)-[[4-(benzylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-diiodophenol.

Molecular Properties

• Compound Name: 2-[(E)-[[4-(benzylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-diiodophenol
• PubChem CID: 135509019
• Molecular Formula: C21H21I2N7O2
• Molecular Weight: 657.25 g/mol
• Exact Mass: 656.98
• IUPAC Name: 2-[(E)-[[4-(benzylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-diiodophenol
• SMILES: Oc1c(I)cc(I)cc1/C=N/Nc1nc(NCc2ccccc2)nc(N2CCOCC2)n1
• InChI: InChI=1S/C21H21I2N7O2/c22-16-10-15(18(31)17(23)11-16)13-25-29-20-26-19(24-12-14-4-2-1-3-5-14)27-21(28-20)30-6-8-32-9-7-30/h1-5,10-11,13,31H,6-9,12H2,(H2,24,26,27,28,29)/b25-13+
• InChIKey: OOVWFGIDAYBMCU-DHRITJCHSA-N
• XLogP: 3.68
• TPSA: 107.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.25
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[[4-(benzylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-diiodophenol?

The IUPAC name of 2-[(E)-[[4-(benzylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-diiodophenol (CID 135509019) is 2-[(E)-[[4-(benzylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-diiodophenol.

What is the SMILES notation for 2-[(E)-[[4-(benzylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-diiodophenol?

The canonical SMILES for 2-[(E)-[[4-(benzylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-diiodophenol is Oc1c(I)cc(I)cc1/C=N/Nc1nc(NCc2ccccc2)nc(N2CCOCC2)n1.

What is the InChIKey of 2-[(E)-[[4-(benzylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-diiodophenol?

The InChIKey is OOVWFGIDAYBMCU-DHRITJCHSA-N. The full InChI is InChI=1S/C21H21I2N7O2/c22-16-10-15(18(31)17(23)11-16)13-25-29-20-26-19(24-12-14-4-2-1-3-5-14)27-21(28-20)30-6-8-32-9-7-30/h1-5,10-11,13,31H,6-9,12H2,(H2,24,26,27,28,29)/b25-13+.

What are the key properties of 2-[(E)-[[4-(benzylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-diiodophenol?

2-[(E)-[[4-(benzylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-diiodophenol has a molecular weight of 657.25 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[[4-(benzylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-diiodophenol is sourced from PubChem (CID 135509019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).