6-[[5-bromo-2-(2-methylprop-2-enoxy)phenyl]methyl-ethylamino]pyridazine-3-carboxamide

C18H21BrN4O2 — CID 18693227

IUPAC6-[[5-bromo-2-(2-methylprop-2-enoxy)phenyl]methyl-ethylamino]pyridazine-3-carboxamide
SMILESC=C(C)COc1ccc(Br)cc1CN(CC)c1ccc(C(N)=O)nn1
InChIInChI=1S/C18H21BrN4O2/c1-4-23(17-8-6-15(18(20)24)21-22-17)10-13-9-14(19)5-7-16(13)25-11-12(2)3/h5-9H,2,4,10-11H2,1,3H3,(H2,20,24)
InChIKeyWPCLNRFSEUEDJT-UHFFFAOYSA-N
MW405.30 g/mol
LogP3.32
Rot. Bonds8

About 6-[[5-bromo-2-(2-methylprop-2-enoxy)phenyl]methyl-ethylamino]pyridazine-3-carboxamide

6-[[5-bromo-2-(2-methylprop-2-enoxy)phenyl]methyl-ethylamino]pyridazine-3-carboxamide (PubChem CID 18693227) has the molecular formula C18H21BrN4O2 and a molecular weight of 405.30 g/mol. Its IUPAC name is 6-[[5-bromo-2-(2-methylprop-2-enoxy)phenyl]methyl-ethylamino]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[[5-bromo-2-(2-methylprop-2-enoxy)phenyl]methyl-ethylamino]pyridazine-3-carboxamide
PubChem CID18693227
Molecular FormulaC18H21BrN4O2
Molecular Weight405.30 g/mol
Exact Mass404.08
IUPAC Name6-[[5-bromo-2-(2-methylprop-2-enoxy)phenyl]methyl-ethylamino]pyridazine-3-carboxamide
SMILESC=C(C)COc1ccc(Br)cc1CN(CC)c1ccc(C(N)=O)nn1
InChIInChI=1S/C18H21BrN4O2/c1-4-23(17-8-6-15(18(20)24)21-22-17)10-13-9-14(19)5-7-16(13)25-11-12(2)3/h5-9H,2,4,10-11H2,1,3H3,(H2,20,24)
InChIKeyWPCLNRFSEUEDJT-UHFFFAOYSA-N
XLogP3.32
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.30
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-bromo-2-(2-methylprop-2-enoxy)phenyl]methyl-ethylamino]pyridazine-3-carboxamide?
The IUPAC name of 6-[[5-bromo-2-(2-methylprop-2-enoxy)phenyl]methyl-ethylamino]pyridazine-3-carboxamide (CID 18693227) is 6-[[5-bromo-2-(2-methylprop-2-enoxy)phenyl]methyl-ethylamino]pyridazine-3-carboxamide.
What is the SMILES notation for 6-[[5-bromo-2-(2-methylprop-2-enoxy)phenyl]methyl-ethylamino]pyridazine-3-carboxamide?
The canonical SMILES for 6-[[5-bromo-2-(2-methylprop-2-enoxy)phenyl]methyl-ethylamino]pyridazine-3-carboxamide is C=C(C)COc1ccc(Br)cc1CN(CC)c1ccc(C(N)=O)nn1.
What is the InChIKey of 6-[[5-bromo-2-(2-methylprop-2-enoxy)phenyl]methyl-ethylamino]pyridazine-3-carboxamide?
The InChIKey is WPCLNRFSEUEDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O2/c1-4-23(17-8-6-15(18(20)24)21-22-17)10-13-9-14(19)5-7-16(13)25-11-12(2)3/h5-9H,2,4,10-11H2,1,3H3,(H2,20,24).
What are the key properties of 6-[[5-bromo-2-(2-methylprop-2-enoxy)phenyl]methyl-ethylamino]pyridazine-3-carboxamide?
6-[[5-bromo-2-(2-methylprop-2-enoxy)phenyl]methyl-ethylamino]pyridazine-3-carboxamide has a molecular weight of 405.30 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-bromo-2-(2-methylprop-2-enoxy)phenyl]methyl-ethylamino]pyridazine-3-carboxamide is sourced from PubChem (CID 18693227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).