[5-bromo-4-[(Z)-[[4-(3-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-ethoxyphenyl] acetate

C24H25BrClN7O4 — CID 6117586

IUPAC[5-bromo-4-[(Z)-[[4-(3-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-ethoxyphenyl] acetate
SMILESCCOc1cc(/C=N\Nc2nc(Nc3cccc(Cl)c3)nc(N3CCOCC3)n2)c(Br)cc1OC(C)=O
InChIInChI=1S/C24H25BrClN7O4/c1-3-36-20-11-16(19(25)13-21(20)37-15(2)34)14-27-32-23-29-22(28-18-6-4-5-17(26)12-18)30-24(31-23)33-7-9-35-10-8-33/h4-6,11-14H,3,7-10H2,1-2H3,(H2,28,29,30,31,32)/b27-14-
InChIKeyIABNCSQNTIATCH-VYYCAZPPSA-N
MW590.87 g/mol
LogP4.64
Rot. Bonds9

About [5-bromo-4-[(Z)-[[4-(3-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-ethoxyphenyl] acetate

[5-bromo-4-[(Z)-[[4-(3-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-ethoxyphenyl] acetate (PubChem CID 6117586) has the molecular formula C24H25BrClN7O4 and a molecular weight of 590.87 g/mol. Its IUPAC name is [5-bromo-4-[(Z)-[[4-(3-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-ethoxyphenyl] acetate.

Molecular Properties

Compound Name[5-bromo-4-[(Z)-[[4-(3-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-ethoxyphenyl] acetate
PubChem CID6117586
Molecular FormulaC24H25BrClN7O4
Molecular Weight590.87 g/mol
Exact Mass589.08
IUPAC Name[5-bromo-4-[(Z)-[[4-(3-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-ethoxyphenyl] acetate
SMILESCCOc1cc(/C=N\Nc2nc(Nc3cccc(Cl)c3)nc(N3CCOCC3)n2)c(Br)cc1OC(C)=O
InChIInChI=1S/C24H25BrClN7O4/c1-3-36-20-11-16(19(25)13-21(20)37-15(2)34)14-27-32-23-29-22(28-18-6-4-5-17(26)12-18)30-24(31-23)33-7-9-35-10-8-33/h4-6,11-14H,3,7-10H2,1-2H3,(H2,28,29,30,31,32)/b27-14-
InChIKeyIABNCSQNTIATCH-VYYCAZPPSA-N
XLogP4.64
TPSA123.09 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.87
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-bromo-4-[(Z)-[[4-(3-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-ethoxyphenyl] acetate?
The IUPAC name of [5-bromo-4-[(Z)-[[4-(3-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-ethoxyphenyl] acetate (CID 6117586) is [5-bromo-4-[(Z)-[[4-(3-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-ethoxyphenyl] acetate.
What is the SMILES notation for [5-bromo-4-[(Z)-[[4-(3-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-ethoxyphenyl] acetate?
The canonical SMILES for [5-bromo-4-[(Z)-[[4-(3-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-ethoxyphenyl] acetate is CCOc1cc(/C=N\Nc2nc(Nc3cccc(Cl)c3)nc(N3CCOCC3)n2)c(Br)cc1OC(C)=O.
What is the InChIKey of [5-bromo-4-[(Z)-[[4-(3-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-ethoxyphenyl] acetate?
The InChIKey is IABNCSQNTIATCH-VYYCAZPPSA-N. The full InChI is InChI=1S/C24H25BrClN7O4/c1-3-36-20-11-16(19(25)13-21(20)37-15(2)34)14-27-32-23-29-22(28-18-6-4-5-17(26)12-18)30-24(31-23)33-7-9-35-10-8-33/h4-6,11-14H,3,7-10H2,1-2H3,(H2,28,29,30,31,32)/b27-14-.
What are the key properties of [5-bromo-4-[(Z)-[[4-(3-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-ethoxyphenyl] acetate?
[5-bromo-4-[(Z)-[[4-(3-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-ethoxyphenyl] acetate has a molecular weight of 590.87 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-4-[(Z)-[[4-(3-chloroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-ethoxyphenyl] acetate is sourced from PubChem (CID 6117586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).