4-bromo-5-[2-[2-methoxyethyl(methyl)amino]ethylamino]-2-propan-2-ylpyridazin-3-one

C13H23BrN4O2 — CID 114437453

IUPAC4-bromo-5-[2-[2-methoxyethyl(methyl)amino]ethylamino]-2-propan-2-ylpyridazin-3-one
SMILESCOCCN(C)CCNc1cnn(C(C)C)c(=O)c1Br
InChIInChI=1S/C13H23BrN4O2/c1-10(2)18-13(19)12(14)11(9-16-18)15-5-6-17(3)7-8-20-4/h9-10,15H,5-8H2,1-4H3
InChIKeyQCWWGTPBDROVQD-UHFFFAOYSA-N
MW347.26 g/mol
LogP1.58
Rot. Bonds8

About 4-bromo-5-[2-[2-methoxyethyl(methyl)amino]ethylamino]-2-propan-2-ylpyridazin-3-one

4-bromo-5-[2-[2-methoxyethyl(methyl)amino]ethylamino]-2-propan-2-ylpyridazin-3-one (PubChem CID 114437453) has the molecular formula C13H23BrN4O2 and a molecular weight of 347.26 g/mol. Its IUPAC name is 4-bromo-5-[2-[2-methoxyethyl(methyl)amino]ethylamino]-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[2-[2-methoxyethyl(methyl)amino]ethylamino]-2-propan-2-ylpyridazin-3-one
PubChem CID114437453
Molecular FormulaC13H23BrN4O2
Molecular Weight347.26 g/mol
Exact Mass346.10
IUPAC Name4-bromo-5-[2-[2-methoxyethyl(methyl)amino]ethylamino]-2-propan-2-ylpyridazin-3-one
SMILESCOCCN(C)CCNc1cnn(C(C)C)c(=O)c1Br
InChIInChI=1S/C13H23BrN4O2/c1-10(2)18-13(19)12(14)11(9-16-18)15-5-6-17(3)7-8-20-4/h9-10,15H,5-8H2,1-4H3
InChIKeyQCWWGTPBDROVQD-UHFFFAOYSA-N
XLogP1.58
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-5-[2-[2-methoxyethyl(methyl)amino]ethylamino]-2-(2-methylpropyl)pyridazin-3-one
CID 114437435
4-bromo-2-ethyl-5-[2-[2-methoxyethyl(methyl)amino]ethylamino]pyridazin-3-one
CID 114437451
4-bromo-5-(4-methoxybutylamino)-2-propan-2-ylpyridazin-3-one
CID 114436294
5-(3-aminopropylamino)-4-bromo-2-propan-2-ylpyridazin-3-one
CID 114444481
4-bromo-5-(2,2-dimethylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114434796
4-bromo-5-[2-(4-methylpiperazin-1-yl)ethylamino]-2-propan-2-ylpyridazin-3-one
CID 114434164
4-bromo-2-propan-2-yl-5-(prop-2-ynylamino)pyridazin-3-one
CID 114436905
4-bromo-5-(3-methylsulfonylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114434481
4-bromo-2-propan-2-yl-5-(2-pyrrolidin-1-ylethylamino)pyridazin-3-one
CID 114437350
4-bromo-2-propan-2-yl-5-(5,5,5-trifluoropentylamino)pyridazin-3-one
CID 114440849
4-bromo-2-propan-2-yl-5-(2-thiomorpholin-4-ylethylamino)pyridazin-3-one
CID 106326018
4-bromo-5-[(2-ethyl-2-hydroxybutyl)amino]-2-propan-2-ylpyridazin-3-one
CID 114439279

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[2-[2-methoxyethyl(methyl)amino]ethylamino]-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[2-[2-methoxyethyl(methyl)amino]ethylamino]-2-propan-2-ylpyridazin-3-one (CID 114437453) is 4-bromo-5-[2-[2-methoxyethyl(methyl)amino]ethylamino]-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[2-[2-methoxyethyl(methyl)amino]ethylamino]-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[2-[2-methoxyethyl(methyl)amino]ethylamino]-2-propan-2-ylpyridazin-3-one is COCCN(C)CCNc1cnn(C(C)C)c(=O)c1Br.
What is the InChIKey of 4-bromo-5-[2-[2-methoxyethyl(methyl)amino]ethylamino]-2-propan-2-ylpyridazin-3-one?
The InChIKey is QCWWGTPBDROVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN4O2/c1-10(2)18-13(19)12(14)11(9-16-18)15-5-6-17(3)7-8-20-4/h9-10,15H,5-8H2,1-4H3.
What are the key properties of 4-bromo-5-[2-[2-methoxyethyl(methyl)amino]ethylamino]-2-propan-2-ylpyridazin-3-one?
4-bromo-5-[2-[2-methoxyethyl(methyl)amino]ethylamino]-2-propan-2-ylpyridazin-3-one has a molecular weight of 347.26 g/mol, XLogP of 1.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[2-[2-methoxyethyl(methyl)amino]ethylamino]-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 114437453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).