[2,6-ditert-butyl-4-(pyridazin-4-ylamino)phenyl] acetate

C20H27N3O2 — CID 54382644

IUPAC[2,6-ditert-butyl-4-(pyridazin-4-ylamino)phenyl] acetate
SMILESCC(=O)Oc1c(C(C)(C)C)cc(Nc2ccnnc2)cc1C(C)(C)C
InChIInChI=1S/C20H27N3O2/c1-13(24)25-18-16(19(2,3)4)10-15(11-17(18)20(5,6)7)23-14-8-9-21-22-12-14/h8-12H,1-7H3,(H,21,23)
InChIKeyVAZYFNQFLOGJAJ-UHFFFAOYSA-N
MW341.46 g/mol
LogP4.74
Rot. Bonds3

About [2,6-ditert-butyl-4-(pyridazin-4-ylamino)phenyl] acetate

[2,6-ditert-butyl-4-(pyridazin-4-ylamino)phenyl] acetate (PubChem CID 54382644) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is [2,6-ditert-butyl-4-(pyridazin-4-ylamino)phenyl] acetate.

Molecular Properties

Compound Name[2,6-ditert-butyl-4-(pyridazin-4-ylamino)phenyl] acetate
PubChem CID54382644
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name[2,6-ditert-butyl-4-(pyridazin-4-ylamino)phenyl] acetate
SMILESCC(=O)Oc1c(C(C)(C)C)cc(Nc2ccnnc2)cc1C(C)(C)C
InChIInChI=1S/C20H27N3O2/c1-13(24)25-18-16(19(2,3)4)10-15(11-17(18)20(5,6)7)23-14-8-9-21-22-12-14/h8-12H,1-7H3,(H,21,23)
InChIKeyVAZYFNQFLOGJAJ-UHFFFAOYSA-N
XLogP4.74
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2,6-ditert-butyl-4-(pyridazin-4-ylamino)phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2,6-ditert-butyl-4-(pyridazin-4-ylamino)phenyl] acetate?
The IUPAC name of [2,6-ditert-butyl-4-(pyridazin-4-ylamino)phenyl] acetate (CID 54382644) is [2,6-ditert-butyl-4-(pyridazin-4-ylamino)phenyl] acetate.
What is the SMILES notation for [2,6-ditert-butyl-4-(pyridazin-4-ylamino)phenyl] acetate?
The canonical SMILES for [2,6-ditert-butyl-4-(pyridazin-4-ylamino)phenyl] acetate is CC(=O)Oc1c(C(C)(C)C)cc(Nc2ccnnc2)cc1C(C)(C)C.
What is the InChIKey of [2,6-ditert-butyl-4-(pyridazin-4-ylamino)phenyl] acetate?
The InChIKey is VAZYFNQFLOGJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-13(24)25-18-16(19(2,3)4)10-15(11-17(18)20(5,6)7)23-14-8-9-21-22-12-14/h8-12H,1-7H3,(H,21,23).
What are the key properties of [2,6-ditert-butyl-4-(pyridazin-4-ylamino)phenyl] acetate?
[2,6-ditert-butyl-4-(pyridazin-4-ylamino)phenyl] acetate has a molecular weight of 341.46 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-ditert-butyl-4-(pyridazin-4-ylamino)phenyl] acetate is sourced from PubChem (CID 54382644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).