2-[(E)-[[4-(2-bromo-5-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol

C21H19BrClN9O6 — CID 135683970

About 2-[(E)-[[4-(2-bromo-5-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol

2-[(E)-[[4-(2-bromo-5-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol (PubChem CID 135683970) has the molecular formula C21H19BrClN9O6 and a molecular weight of 608.80 g/mol. Its IUPAC name is 2-[(E)-[[4-(2-bromo-5-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol.

Molecular Properties

• Compound Name: 2-[(E)-[[4-(2-bromo-5-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol
• PubChem CID: 135683970
• Molecular Formula: C21H19BrClN9O6
• Molecular Weight: 608.80 g/mol
• Exact Mass: 607.03
• IUPAC Name: 2-[(E)-[[4-(2-bromo-5-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol
• SMILES: Cc1cc(Br)c(Nc2nc(N/N=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)nc(N3CCOCC3)n2)cc1Cl
• InChI: InChI=1S/C21H19BrClN9O6/c1-11-6-14(22)16(9-15(11)23)25-19-26-20(28-21(27-19)30-2-4-38-5-3-30)29-24-10-12-7-13(31(34)35)8-17(18(12)33)32(36)37/h6-10,33H,2-5H2,1H3,(H2,25,26,27,28,29)/b24-10+
• InChIKey: WKRSSXFHDZOGEQ-YSURURNPSA-N
• XLogP: 4.14
• TPSA: 194.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.80
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 2-[(E)-[[4-(2-bromo-5-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol?

The IUPAC name of 2-[(E)-[[4-(2-bromo-5-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol (CID 135683970) is 2-[(E)-[[4-(2-bromo-5-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol.

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

The canonical SMILES for 2-[(E)-[[4-(2-bromo-5-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol is Cc1cc(Br)c(Nc2nc(N/N=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)nc(N3CCOCC3)n2)cc1Cl.

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

The InChIKey is WKRSSXFHDZOGEQ-YSURURNPSA-N. The full InChI is InChI=1S/C21H19BrClN9O6/c1-11-6-14(22)16(9-15(11)23)25-19-26-20(28-21(27-19)30-2-4-38-5-3-30)29-24-10-12-7-13(31(34)35)8-17(18(12)33)32(36)37/h6-10,33H,2-5H2,1H3,(H2,25,26,27,28,29)/b24-10+.

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

2-[(E)-[[4-(2-bromo-5-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol has a molecular weight of 608.80 g/mol, XLogP of 4.14, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[[4-(2-bromo-5-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4,6-dinitrophenol is sourced from PubChem (CID 135683970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).