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

C21H20BrClN8O4 — CID 135531729

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

2-[(Z)-[[4-(2-bromo-5-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol (PubChem CID 135531729) has the molecular formula C21H20BrClN8O4 and a molecular weight of 563.80 g/mol. Its IUPAC name is 2-[(Z)-[[4-(2-bromo-5-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol.

Molecular Properties

• Compound Name: 2-[(Z)-[[4-(2-bromo-5-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
• PubChem CID: 135531729
• Molecular Formula: C21H20BrClN8O4
• Molecular Weight: 563.80 g/mol
• Exact Mass: 562.05
• IUPAC Name: 2-[(Z)-[[4-(2-bromo-5-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
• SMILES: Cc1cc(Br)c(Nc2nc(N/N=C\c3cc([N+](=O)[O-])ccc3O)nc(N3CCOCC3)n2)cc1Cl
• InChI: InChI=1S/C21H20BrClN8O4/c1-12-8-15(22)17(10-16(12)23)25-19-26-20(28-21(27-19)30-4-6-35-7-5-30)29-24-11-13-9-14(31(33)34)2-3-18(13)32/h2-3,8-11,32H,4-7H2,1H3,(H2,25,26,27,28,29)/b24-11-
• InChIKey: KGVYDHOZPNKHSX-MYKKPKGFSA-N
• XLogP: 4.24
• TPSA: 150.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.80
LogP ≤ 5	4.24
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[[4-(2-bromo-5-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol?

The IUPAC name of 2-[(Z)-[[4-(2-bromo-5-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol (CID 135531729) is 2-[(Z)-[[4-(2-bromo-5-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol.

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

The canonical SMILES for 2-[(Z)-[[4-(2-bromo-5-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol is Cc1cc(Br)c(Nc2nc(N/N=C\c3cc([N+](=O)[O-])ccc3O)nc(N3CCOCC3)n2)cc1Cl.

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

The InChIKey is KGVYDHOZPNKHSX-MYKKPKGFSA-N. The full InChI is InChI=1S/C21H20BrClN8O4/c1-12-8-15(22)17(10-16(12)23)25-19-26-20(28-21(27-19)30-4-6-35-7-5-30)29-24-11-13-9-14(31(33)34)2-3-18(13)32/h2-3,8-11,32H,4-7H2,1H3,(H2,25,26,27,28,29)/b24-11-.

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

2-[(Z)-[[4-(2-bromo-5-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol has a molecular weight of 563.80 g/mol, XLogP of 4.24, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[[4-(2-bromo-5-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol is sourced from PubChem (CID 135531729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).