4-bromo-5-(2-ethoxyethylamino)-2-(2-methylpropyl)pyridazin-3-one

C12H20BrN3O2 — CID 114433703

IUPAC4-bromo-5-(2-ethoxyethylamino)-2-(2-methylpropyl)pyridazin-3-one
SMILESCCOCCNc1cnn(CC(C)C)c(=O)c1Br
InChIInChI=1S/C12H20BrN3O2/c1-4-18-6-5-14-10-7-15-16(8-9(2)3)12(17)11(10)13/h7,9,14H,4-6,8H2,1-3H3
InChIKeyAATCXPUDXHASAK-UHFFFAOYSA-N
MW318.22 g/mol
LogP2.11
Rot. Bonds7

About 4-bromo-5-(2-ethoxyethylamino)-2-(2-methylpropyl)pyridazin-3-one

4-bromo-5-(2-ethoxyethylamino)-2-(2-methylpropyl)pyridazin-3-one (PubChem CID 114433703) has the molecular formula C12H20BrN3O2 and a molecular weight of 318.22 g/mol. Its IUPAC name is 4-bromo-5-(2-ethoxyethylamino)-2-(2-methylpropyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(2-ethoxyethylamino)-2-(2-methylpropyl)pyridazin-3-one
PubChem CID114433703
Molecular FormulaC12H20BrN3O2
Molecular Weight318.22 g/mol
Exact Mass317.07
IUPAC Name4-bromo-5-(2-ethoxyethylamino)-2-(2-methylpropyl)pyridazin-3-one
SMILESCCOCCNc1cnn(CC(C)C)c(=O)c1Br
InChIInChI=1S/C12H20BrN3O2/c1-4-18-6-5-14-10-7-15-16(8-9(2)3)12(17)11(10)13/h7,9,14H,4-6,8H2,1-3H3
InChIKeyAATCXPUDXHASAK-UHFFFAOYSA-N
XLogP2.11
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-[3-(2-hydroxyethoxy)propylamino]-2-(2-methylpropyl)pyridazin-3-one
CID 106311127
4-bromo-5-(4-methylpentylamino)-2-(2-methylpropyl)pyridazin-3-one
CID 114434648
4-bromo-5-(2-ethoxyethylamino)-2-methylpyridazin-3-one
CID 115624079
4-bromo-5-[2-[2-methoxyethyl(methyl)amino]ethylamino]-2-(2-methylpropyl)pyridazin-3-one
CID 114437435
4-bromo-5-(4-hydroxypentylamino)-2-(2-methylpropyl)pyridazin-3-one
CID 106136743
3-[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]-N-propylpropanamide
CID 114436543
2-[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]-N,N-dimethylacetamide
CID 114433014
4-bromo-2-ethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridazin-3-one
CID 114438163
2-[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]-N-ethylacetamide
CID 114433599
ethyl 2-[[5-bromo-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]propanoate
CID 114435725
4-bromo-5-(2-imidazol-1-ylethylamino)-2-(2-methylpropyl)pyridazin-3-one
CID 114435124
4-bromo-2-(2-methylpropyl)-5-(2-piperazin-1-ylethylamino)pyridazin-3-one
CID 114444002

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(2-ethoxyethylamino)-2-(2-methylpropyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-(2-ethoxyethylamino)-2-(2-methylpropyl)pyridazin-3-one (CID 114433703) is 4-bromo-5-(2-ethoxyethylamino)-2-(2-methylpropyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(2-ethoxyethylamino)-2-(2-methylpropyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-(2-ethoxyethylamino)-2-(2-methylpropyl)pyridazin-3-one is CCOCCNc1cnn(CC(C)C)c(=O)c1Br.
What is the InChIKey of 4-bromo-5-(2-ethoxyethylamino)-2-(2-methylpropyl)pyridazin-3-one?
The InChIKey is AATCXPUDXHASAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O2/c1-4-18-6-5-14-10-7-15-16(8-9(2)3)12(17)11(10)13/h7,9,14H,4-6,8H2,1-3H3.
What are the key properties of 4-bromo-5-(2-ethoxyethylamino)-2-(2-methylpropyl)pyridazin-3-one?
4-bromo-5-(2-ethoxyethylamino)-2-(2-methylpropyl)pyridazin-3-one has a molecular weight of 318.22 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(2-ethoxyethylamino)-2-(2-methylpropyl)pyridazin-3-one is sourced from PubChem (CID 114433703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).