4-bromo-5-(hex-1-yn-3-ylamino)-2-(2-methoxyethyl)pyridazin-3-one

C13H18BrN3O2 — CID 106231430

IUPAC4-bromo-5-(hex-1-yn-3-ylamino)-2-(2-methoxyethyl)pyridazin-3-one
SMILESC#CC(CCC)Nc1cnn(CCOC)c(=O)c1Br
InChIInChI=1S/C13H18BrN3O2/c1-4-6-10(5-2)16-11-9-15-17(7-8-19-3)13(18)12(11)14/h2,9-10,16H,4,6-8H2,1,3H3
InChIKeyOTQZCYFMMOQPIZ-UHFFFAOYSA-N
MW328.21 g/mol
LogP1.87
Rot. Bonds7

About 4-bromo-5-(hex-1-yn-3-ylamino)-2-(2-methoxyethyl)pyridazin-3-one

4-bromo-5-(hex-1-yn-3-ylamino)-2-(2-methoxyethyl)pyridazin-3-one (PubChem CID 106231430) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is 4-bromo-5-(hex-1-yn-3-ylamino)-2-(2-methoxyethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(hex-1-yn-3-ylamino)-2-(2-methoxyethyl)pyridazin-3-one
PubChem CID106231430
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Name4-bromo-5-(hex-1-yn-3-ylamino)-2-(2-methoxyethyl)pyridazin-3-one
SMILESC#CC(CCC)Nc1cnn(CCOC)c(=O)c1Br
InChIInChI=1S/C13H18BrN3O2/c1-4-6-10(5-2)16-11-9-15-17(7-8-19-3)13(18)12(11)14/h2,9-10,16H,4,6-8H2,1,3H3
InChIKeyOTQZCYFMMOQPIZ-UHFFFAOYSA-N
XLogP1.87
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-(but-3-yn-2-ylamino)-2-(2-methoxyethyl)pyridazin-3-one
CID 114443545
5-(1-aminohexan-2-ylamino)-4-bromo-2-(2-methoxyethyl)pyridazin-3-one
CID 114446563
4-bromo-2-(2-hydroxyethyl)-5-(pent-1-yn-3-ylamino)pyridazin-3-one
CID 106231161
4-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 114439982
4-chloro-2-ethyl-5-(hex-1-yn-3-ylamino)pyridazin-3-one
CID 114161493
2-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-N,N-dimethylpropanamide
CID 114435402
4-bromo-5-(pentan-2-ylamino)-2-prop-2-ynylpyridazin-3-one
CID 114431978
4-bromo-2-(2-methoxyethyl)-5-(2-methylsulfinylpropylamino)pyridazin-3-one
CID 114442483
4-bromo-2-(2-methoxyethyl)-5-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]pyridazin-3-one
CID 114438798
4-bromo-2-(2-methoxyethyl)-5-[(3-methyl-2-propan-2-ylbutyl)amino]pyridazin-3-one
CID 102913926
4-bromo-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-(2-methoxyethyl)pyridazin-3-one
CID 114437190
5-bromo-4-(hex-1-yn-3-ylamino)-1H-pyridazin-6-one
CID 106231600

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(hex-1-yn-3-ylamino)-2-(2-methoxyethyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-(hex-1-yn-3-ylamino)-2-(2-methoxyethyl)pyridazin-3-one (CID 106231430) is 4-bromo-5-(hex-1-yn-3-ylamino)-2-(2-methoxyethyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(hex-1-yn-3-ylamino)-2-(2-methoxyethyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-(hex-1-yn-3-ylamino)-2-(2-methoxyethyl)pyridazin-3-one is C#CC(CCC)Nc1cnn(CCOC)c(=O)c1Br.
What is the InChIKey of 4-bromo-5-(hex-1-yn-3-ylamino)-2-(2-methoxyethyl)pyridazin-3-one?
The InChIKey is OTQZCYFMMOQPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-4-6-10(5-2)16-11-9-15-17(7-8-19-3)13(18)12(11)14/h2,9-10,16H,4,6-8H2,1,3H3.
What are the key properties of 4-bromo-5-(hex-1-yn-3-ylamino)-2-(2-methoxyethyl)pyridazin-3-one?
4-bromo-5-(hex-1-yn-3-ylamino)-2-(2-methoxyethyl)pyridazin-3-one has a molecular weight of 328.21 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(hex-1-yn-3-ylamino)-2-(2-methoxyethyl)pyridazin-3-one is sourced from PubChem (CID 106231430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).