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

C20H19I2N7O2 — CID 136772678

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

2-[(Z)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-diiodophenol (PubChem CID 136772678) has the molecular formula C20H19I2N7O2 and a molecular weight of 643.23 g/mol. Its IUPAC name is 2-[(Z)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-diiodophenol.

Molecular Properties

• Compound Name: 2-[(Z)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-diiodophenol
• PubChem CID: 136772678
• Molecular Formula: C20H19I2N7O2
• Molecular Weight: 643.23 g/mol
• Exact Mass: 642.97
• IUPAC Name: 2-[(Z)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-diiodophenol
• SMILES: Oc1c(I)cc(I)cc1/C=N\Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1
• InChI: InChI=1S/C20H19I2N7O2/c21-14-10-13(17(30)16(22)11-14)12-23-28-19-25-18(24-15-4-2-1-3-5-15)26-20(27-19)29-6-8-31-9-7-29/h1-5,10-12,30H,6-9H2,(H2,24,25,26,27,28)/b23-12-
• InChIKey: ZTQBURYMZOHTMG-FMCGGJTJSA-N
• XLogP: 3.81
• TPSA: 107.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.23
LogP ≤ 5	3.81
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-[(Z)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-diiodophenol?

The IUPAC name of 2-[(Z)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-diiodophenol (CID 136772678) is 2-[(Z)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-diiodophenol.

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

The canonical SMILES for 2-[(Z)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-diiodophenol is Oc1c(I)cc(I)cc1/C=N\Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1.

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

The InChIKey is ZTQBURYMZOHTMG-FMCGGJTJSA-N. The full InChI is InChI=1S/C20H19I2N7O2/c21-14-10-13(17(30)16(22)11-14)12-23-28-19-25-18(24-15-4-2-1-3-5-15)26-20(27-19)29-6-8-31-9-7-29/h1-5,10-12,30H,6-9H2,(H2,24,25,26,27,28)/b23-12-.

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

2-[(Z)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-diiodophenol has a molecular weight of 643.23 g/mol, XLogP of 3.81, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4,6-diiodophenol is sourced from PubChem (CID 136772678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).