4-iodo-2-[[[4-(4-methylpiperazin-1-yl)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol

C21H22IN9O3 — CID 3939721

About 4-iodo-2-[[[4-(4-methylpiperazin-1-yl)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol

4-iodo-2-[[[4-(4-methylpiperazin-1-yl)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (PubChem CID 3939721) has the molecular formula C21H22IN9O3 and a molecular weight of 575.37 g/mol. Its IUPAC name is 4-iodo-2-[[[4-(4-methylpiperazin-1-yl)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

• Compound Name: 4-iodo-2-[[[4-(4-methylpiperazin-1-yl)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
• PubChem CID: 3939721
• Molecular Formula: C21H22IN9O3
• Molecular Weight: 575.37 g/mol
• Exact Mass: 575.09
• IUPAC Name: 4-iodo-2-[[[4-(4-methylpiperazin-1-yl)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
• SMILES: CN1CCN(c2nc(NN=Cc3cc(I)ccc3O)nc(Nc3ccc([N+](=O)[O-])cc3)n2)CC1
• InChI: InChI=1S/C21H22IN9O3/c1-29-8-10-30(11-9-29)21-26-19(24-16-3-5-17(6-4-16)31(33)34)25-20(27-21)28-23-13-14-12-15(22)2-7-18(14)32/h2-7,12-13,32H,8-11H2,1H3,(H2,24,25,26,27,28)
• InChIKey: RPBJMJLBJAAJOW-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 144.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.37
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-iodo-2-[[[4-(4-methylpiperazin-1-yl)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?

The IUPAC name of 4-iodo-2-[[[4-(4-methylpiperazin-1-yl)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (CID 3939721) is 4-iodo-2-[[[4-(4-methylpiperazin-1-yl)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.

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

The canonical SMILES for 4-iodo-2-[[[4-(4-methylpiperazin-1-yl)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is CN1CCN(c2nc(NN=Cc3cc(I)ccc3O)nc(Nc3ccc([N+](=O)[O-])cc3)n2)CC1.

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

The InChIKey is RPBJMJLBJAAJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22IN9O3/c1-29-8-10-30(11-9-29)21-26-19(24-16-3-5-17(6-4-16)31(33)34)25-20(27-21)28-23-13-14-12-15(22)2-7-18(14)32/h2-7,12-13,32H,8-11H2,1H3,(H2,24,25,26,27,28).

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

4-iodo-2-[[[4-(4-methylpiperazin-1-yl)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol has a molecular weight of 575.37 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-iodo-2-[[[4-(4-methylpiperazin-1-yl)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 3939721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).