4-iodo-2-[(Z)-[[4-(4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol

C21H22IN7O2 — CID 136899950

About 4-iodo-2-[(Z)-[[4-(4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol

4-iodo-2-[(Z)-[[4-(4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (PubChem CID 136899950) has the molecular formula C21H22IN7O2 and a molecular weight of 531.36 g/mol. Its IUPAC name is 4-iodo-2-[(Z)-[[4-(4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

• Compound Name: 4-iodo-2-[(Z)-[[4-(4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
• PubChem CID: 136899950
• Molecular Formula: C21H22IN7O2
• Molecular Weight: 531.36 g/mol
• Exact Mass: 531.09
• IUPAC Name: 4-iodo-2-[(Z)-[[4-(4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
• SMILES: Cc1ccc(Nc2nc(N/N=C\c3cc(I)ccc3O)nc(N3CCOCC3)n2)cc1
• InChI: InChI=1S/C21H22IN7O2/c1-14-2-5-17(6-3-14)24-19-25-20(27-21(26-19)29-8-10-31-11-9-29)28-23-13-15-12-16(22)4-7-18(15)30/h2-7,12-13,30H,8-11H2,1H3,(H2,24,25,26,27,28)/b23-13-
• InChIKey: GAKHCQJXYAOOSY-QRVIBDJDSA-N
• XLogP: 3.52
• 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	531.36
LogP ≤ 5	3.52
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 4-iodo-2-[(Z)-[[4-(4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?

The IUPAC name of 4-iodo-2-[(Z)-[[4-(4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (CID 136899950) is 4-iodo-2-[(Z)-[[4-(4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.

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

The canonical SMILES for 4-iodo-2-[(Z)-[[4-(4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is Cc1ccc(Nc2nc(N/N=C\c3cc(I)ccc3O)nc(N3CCOCC3)n2)cc1.

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

The InChIKey is GAKHCQJXYAOOSY-QRVIBDJDSA-N. The full InChI is InChI=1S/C21H22IN7O2/c1-14-2-5-17(6-3-14)24-19-25-20(27-21(26-19)29-8-10-31-11-9-29)28-23-13-15-12-16(22)4-7-18(15)30/h2-7,12-13,30H,8-11H2,1H3,(H2,24,25,26,27,28)/b23-13-.

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

4-iodo-2-[(Z)-[[4-(4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol has a molecular weight of 531.36 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-iodo-2-[(Z)-[[4-(4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 136899950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).