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

C21H21BrClN7O2 — CID 2854426

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

4-[[[4-(2-bromo-5-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (PubChem CID 2854426) has the molecular formula C21H21BrClN7O2 and a molecular weight of 518.80 g/mol. Its IUPAC name is 4-[[[4-(2-bromo-5-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

• Compound Name: 4-[[[4-(2-bromo-5-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
• PubChem CID: 2854426
• Molecular Formula: C21H21BrClN7O2
• Molecular Weight: 518.80 g/mol
• Exact Mass: 517.06
• IUPAC Name: 4-[[[4-(2-bromo-5-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
• SMILES: Cc1cc(Br)c(Nc2nc(NN=Cc3ccc(O)cc3)nc(N3CCOCC3)n2)cc1Cl
• InChI: InChI=1S/C21H21BrClN7O2/c1-13-10-16(22)18(11-17(13)23)25-19-26-20(28-21(27-19)30-6-8-32-9-7-30)29-24-12-14-2-4-15(31)5-3-14/h2-5,10-12,31H,6-9H2,1H3,(H2,25,26,27,28,29)
• InChIKey: OMCZMHFXHYSEBS-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 107.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.80
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 4-[[[4-(2-bromo-5-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (CID 2854426) is 4-[[[4-(2-bromo-5-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.

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

The canonical SMILES for 4-[[[4-(2-bromo-5-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is Cc1cc(Br)c(Nc2nc(NN=Cc3ccc(O)cc3)nc(N3CCOCC3)n2)cc1Cl.

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

The InChIKey is OMCZMHFXHYSEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrClN7O2/c1-13-10-16(22)18(11-17(13)23)25-19-26-20(28-21(27-19)30-6-8-32-9-7-30)29-24-12-14-2-4-15(31)5-3-14/h2-5,10-12,31H,6-9H2,1H3,(H2,25,26,27,28,29).

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

4-[[[4-(2-bromo-5-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol has a molecular weight of 518.80 g/mol, XLogP of 4.33, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[4-(2-bromo-5-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 2854426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).