2-bromo-6-methoxy-4-[(E)-[[4-(4-methoxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol

C22H24BrN7O4 — CID 135419567

About 2-bromo-6-methoxy-4-[(E)-[[4-(4-methoxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol

2-bromo-6-methoxy-4-[(E)-[[4-(4-methoxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (PubChem CID 135419567) has the molecular formula C22H24BrN7O4 and a molecular weight of 530.38 g/mol. Its IUPAC name is 2-bromo-6-methoxy-4-[(E)-[[4-(4-methoxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

• Compound Name: 2-bromo-6-methoxy-4-[(E)-[[4-(4-methoxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
• PubChem CID: 135419567
• Molecular Formula: C22H24BrN7O4
• Molecular Weight: 530.38 g/mol
• Exact Mass: 529.11
• IUPAC Name: 2-bromo-6-methoxy-4-[(E)-[[4-(4-methoxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
• SMILES: COc1ccc(Nc2nc(N/N=C/c3cc(Br)c(O)c(OC)c3)nc(N3CCOCC3)n2)cc1
• InChI: InChI=1S/C22H24BrN7O4/c1-32-16-5-3-15(4-6-16)25-20-26-21(28-22(27-20)30-7-9-34-10-8-30)29-24-13-14-11-17(23)19(31)18(12-14)33-2/h3-6,11-13,31H,7-10H2,1-2H3,(H2,25,26,27,28,29)/b24-13+
• InChIKey: UJQCJABPPZMZRN-ZMOGYAJESA-N
• XLogP: 3.38
• TPSA: 126.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.38
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', '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-bromo-6-methoxy-4-[(E)-[[4-(4-methoxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?

The IUPAC name of 2-bromo-6-methoxy-4-[(E)-[[4-(4-methoxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (CID 135419567) is 2-bromo-6-methoxy-4-[(E)-[[4-(4-methoxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.

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

The canonical SMILES for 2-bromo-6-methoxy-4-[(E)-[[4-(4-methoxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is COc1ccc(Nc2nc(N/N=C/c3cc(Br)c(O)c(OC)c3)nc(N3CCOCC3)n2)cc1.

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

The InChIKey is UJQCJABPPZMZRN-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H24BrN7O4/c1-32-16-5-3-15(4-6-16)25-20-26-21(28-22(27-20)30-7-9-34-10-8-30)29-24-13-14-11-17(23)19(31)18(12-14)33-2/h3-6,11-13,31H,7-10H2,1-2H3,(H2,25,26,27,28,29)/b24-13+.

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

2-bromo-6-methoxy-4-[(E)-[[4-(4-methoxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol has a molecular weight of 530.38 g/mol, XLogP of 3.38, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-6-methoxy-4-[(E)-[[4-(4-methoxyanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 135419567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).