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

C22H23BrClN7O3 — CID 135470933

IUPAC2-[(E)-[[4-(2-bromo-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-chloro-6-methoxyphenol
SMILESCOc1cc(Cl)cc(/C=N/Nc2nc(Nc3ccc(C)cc3Br)nc(N3CCOCC3)n2)c1O
InChIInChI=1S/C22H23BrClN7O3/c1-13-3-4-17(16(23)9-13)26-20-27-21(29-22(28-20)31-5-7-34-8-6-31)30-25-12-14-10-15(24)11-18(33-2)19(14)32/h3-4,9-12,32H,5-8H2,1-2H3,(H2,26,27,28,29,30)/b25-12+
InChIKeyNYAKEMCXLCWXCO-BRJLIKDPSA-N
MW548.83 g/mol
LogP4.34
Rot. Bonds7

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

2-[(E)-[[4-(2-bromo-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-chloro-6-methoxyphenol (PubChem CID 135470933) has the molecular formula C22H23BrClN7O3 and a molecular weight of 548.83 g/mol. Its IUPAC name is 2-[(E)-[[4-(2-bromo-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-chloro-6-methoxyphenol.

Molecular Properties

Compound Name2-[(E)-[[4-(2-bromo-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-chloro-6-methoxyphenol
PubChem CID135470933
Molecular FormulaC22H23BrClN7O3
Molecular Weight548.83 g/mol
Exact Mass547.07
IUPAC Name2-[(E)-[[4-(2-bromo-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-chloro-6-methoxyphenol
SMILESCOc1cc(Cl)cc(/C=N/Nc2nc(Nc3ccc(C)cc3Br)nc(N3CCOCC3)n2)c1O
InChIInChI=1S/C22H23BrClN7O3/c1-13-3-4-17(16(23)9-13)26-20-27-21(29-22(28-20)31-5-7-34-8-6-31)30-25-12-14-10-15(24)11-18(33-2)19(14)32/h3-4,9-12,32H,5-8H2,1-2H3,(H2,26,27,28,29,30)/b25-12+
InChIKeyNYAKEMCXLCWXCO-BRJLIKDPSA-N
XLogP4.34
TPSA117.02 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.83
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[[4-(2-bromo-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-chloro-6-methoxyphenol?
The IUPAC name of 2-[(E)-[[4-(2-bromo-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-chloro-6-methoxyphenol (CID 135470933) is 2-[(E)-[[4-(2-bromo-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-chloro-6-methoxyphenol.
What is the SMILES notation for 2-[(E)-[[4-(2-bromo-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-chloro-6-methoxyphenol?
The canonical SMILES for 2-[(E)-[[4-(2-bromo-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-chloro-6-methoxyphenol is COc1cc(Cl)cc(/C=N/Nc2nc(Nc3ccc(C)cc3Br)nc(N3CCOCC3)n2)c1O.
What is the InChIKey of 2-[(E)-[[4-(2-bromo-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-chloro-6-methoxyphenol?
The InChIKey is NYAKEMCXLCWXCO-BRJLIKDPSA-N. The full InChI is InChI=1S/C22H23BrClN7O3/c1-13-3-4-17(16(23)9-13)26-20-27-21(29-22(28-20)31-5-7-34-8-6-31)30-25-12-14-10-15(24)11-18(33-2)19(14)32/h3-4,9-12,32H,5-8H2,1-2H3,(H2,26,27,28,29,30)/b25-12+.
What are the key properties of 2-[(E)-[[4-(2-bromo-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-chloro-6-methoxyphenol?
2-[(E)-[[4-(2-bromo-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-chloro-6-methoxyphenol has a molecular weight of 548.83 g/mol, XLogP of 4.34, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[[4-(2-bromo-4-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-chloro-6-methoxyphenol is sourced from PubChem (CID 135470933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).