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

C22H22Br2ClN7O3 — CID 137089064

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

4-bromo-2-[(Z)-[[4-(2-bromo-5-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol (PubChem CID 137089064) has the molecular formula C22H22Br2ClN7O3 and a molecular weight of 627.73 g/mol. Its IUPAC name is 4-bromo-2-[(Z)-[[4-(2-bromo-5-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol.

Molecular Properties

• Compound Name: 4-bromo-2-[(Z)-[[4-(2-bromo-5-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol
• PubChem CID: 137089064
• Molecular Formula: C22H22Br2ClN7O3
• Molecular Weight: 627.73 g/mol
• Exact Mass: 624.98
• IUPAC Name: 4-bromo-2-[(Z)-[[4-(2-bromo-5-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol
• SMILES: COc1cc(Br)cc(/C=N\Nc2nc(Nc3cc(Cl)c(C)cc3Br)nc(N3CCOCC3)n2)c1O
• InChI: InChI=1S/C22H22Br2ClN7O3/c1-12-7-15(24)17(10-16(12)25)27-20-28-21(30-22(29-20)32-3-5-35-6-4-32)31-26-11-13-8-14(23)9-18(34-2)19(13)33/h7-11,33H,3-6H2,1-2H3,(H2,27,28,29,30,31)/b26-11-
• InChIKey: SKFBMNURPQWPAE-RAWMCFOBSA-N
• XLogP: 5.10
• TPSA: 117.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.73
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', '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-bromo-2-[(Z)-[[4-(2-bromo-5-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol?

The IUPAC name of 4-bromo-2-[(Z)-[[4-(2-bromo-5-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol (CID 137089064) is 4-bromo-2-[(Z)-[[4-(2-bromo-5-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol.

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

The canonical SMILES for 4-bromo-2-[(Z)-[[4-(2-bromo-5-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol is COc1cc(Br)cc(/C=N\Nc2nc(Nc3cc(Cl)c(C)cc3Br)nc(N3CCOCC3)n2)c1O.

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

The InChIKey is SKFBMNURPQWPAE-RAWMCFOBSA-N. The full InChI is InChI=1S/C22H22Br2ClN7O3/c1-12-7-15(24)17(10-16(12)25)27-20-28-21(30-22(29-20)32-3-5-35-6-4-32)31-26-11-13-8-14(23)9-18(34-2)19(13)33/h7-11,33H,3-6H2,1-2H3,(H2,27,28,29,30,31)/b26-11-.

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

4-bromo-2-[(Z)-[[4-(2-bromo-5-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol has a molecular weight of 627.73 g/mol, XLogP of 5.10, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-[(Z)-[[4-(2-bromo-5-chloro-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-6-methoxyphenol is sourced from PubChem (CID 137089064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).