2-[(Z)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-[(3,4-dimethylphenyl)diazenyl]phenol

C28H29N9O2 — CID 137059671

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

2-[(Z)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-[(3,4-dimethylphenyl)diazenyl]phenol (PubChem CID 137059671) has the molecular formula C28H29N9O2 and a molecular weight of 523.60 g/mol. Its IUPAC name is 2-[(Z)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-[(3,4-dimethylphenyl)diazenyl]phenol.

Molecular Properties

• Compound Name: 2-[(Z)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-[(3,4-dimethylphenyl)diazenyl]phenol
• PubChem CID: 137059671
• Molecular Formula: C28H29N9O2
• Molecular Weight: 523.60 g/mol
• Exact Mass: 523.24
• IUPAC Name: 2-[(Z)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-[(3,4-dimethylphenyl)diazenyl]phenol
• SMILES: Cc1ccc(/N=N/c2ccc(O)c(/C=N\Nc3nc(Nc4ccccc4)nc(N4CCOCC4)n3)c2)cc1C
• InChI: InChI=1S/C28H29N9O2/c1-19-8-9-23(16-20(19)2)34-35-24-10-11-25(38)21(17-24)18-29-36-27-31-26(30-22-6-4-3-5-7-22)32-28(33-27)37-12-14-39-15-13-37/h3-11,16-18,38H,12-15H2,1-2H3,(H2,30,31,32,33,36)/b29-18-,35-34+
• InChIKey: FZSAAZONYLFPRR-YYHUANQNSA-N
• XLogP: 5.64
• TPSA: 132.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	523.60
LogP ≤ 5	5.64
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': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-[(3,4-dimethylphenyl)diazenyl]phenol?

The IUPAC name of 2-[(Z)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-[(3,4-dimethylphenyl)diazenyl]phenol (CID 137059671) is 2-[(Z)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-[(3,4-dimethylphenyl)diazenyl]phenol.

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

The canonical SMILES for 2-[(Z)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-[(3,4-dimethylphenyl)diazenyl]phenol is Cc1ccc(/N=N/c2ccc(O)c(/C=N\Nc3nc(Nc4ccccc4)nc(N4CCOCC4)n3)c2)cc1C.

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

The InChIKey is FZSAAZONYLFPRR-YYHUANQNSA-N. The full InChI is InChI=1S/C28H29N9O2/c1-19-8-9-23(16-20(19)2)34-35-24-10-11-25(38)21(17-24)18-29-36-27-31-26(30-22-6-4-3-5-7-22)32-28(33-27)37-12-14-39-15-13-37/h3-11,16-18,38H,12-15H2,1-2H3,(H2,30,31,32,33,36)/b29-18-,35-34+.

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

2-[(Z)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-[(3,4-dimethylphenyl)diazenyl]phenol has a molecular weight of 523.60 g/mol, XLogP of 5.64, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-[(3,4-dimethylphenyl)diazenyl]phenol is sourced from PubChem (CID 137059671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).