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

C20H18Br2N8O4 — CID 135479392

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

2-bromo-6-[(Z)-[[4-(3-bromoanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol (PubChem CID 135479392) has the molecular formula C20H18Br2N8O4 and a molecular weight of 594.22 g/mol. Its IUPAC name is 2-bromo-6-[(Z)-[[4-(3-bromoanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol.

Molecular Properties

• Compound Name: 2-bromo-6-[(Z)-[[4-(3-bromoanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
• PubChem CID: 135479392
• Molecular Formula: C20H18Br2N8O4
• Molecular Weight: 594.22 g/mol
• Exact Mass: 591.98
• IUPAC Name: 2-bromo-6-[(Z)-[[4-(3-bromoanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
• SMILES: O=[N+]([O-])c1cc(Br)c(O)c(/C=N\Nc2nc(Nc3cccc(Br)c3)nc(N3CCOCC3)n2)c1
• InChI: InChI=1S/C20H18Br2N8O4/c21-13-2-1-3-14(9-13)24-18-25-19(27-20(26-18)29-4-6-34-7-5-29)28-23-11-12-8-15(30(32)33)10-16(22)17(12)31/h1-3,8-11,31H,4-7H2,(H2,24,25,26,27,28)/b23-11-
• InChIKey: AMKRYLFXIMSCJZ-KSEXSDGBSA-N
• XLogP: 4.04
• TPSA: 150.93 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	594.22
LogP ≤ 5	4.04
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-bromo-6-[(Z)-[[4-(3-bromoanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol?

The IUPAC name of 2-bromo-6-[(Z)-[[4-(3-bromoanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol (CID 135479392) is 2-bromo-6-[(Z)-[[4-(3-bromoanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol.

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

The canonical SMILES for 2-bromo-6-[(Z)-[[4-(3-bromoanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol is O=[N+]([O-])c1cc(Br)c(O)c(/C=N\Nc2nc(Nc3cccc(Br)c3)nc(N3CCOCC3)n2)c1.

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

The InChIKey is AMKRYLFXIMSCJZ-KSEXSDGBSA-N. The full InChI is InChI=1S/C20H18Br2N8O4/c21-13-2-1-3-14(9-13)24-18-25-19(27-20(26-18)29-4-6-34-7-5-29)28-23-11-12-8-15(30(32)33)10-16(22)17(12)31/h1-3,8-11,31H,4-7H2,(H2,24,25,26,27,28)/b23-11-.

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

2-bromo-6-[(Z)-[[4-(3-bromoanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol has a molecular weight of 594.22 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-6-[(Z)-[[4-(3-bromoanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol is sourced from PubChem (CID 135479392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).