4-bromo-5-(2-imidazol-1-ylethylamino)-2-(2-methylpropyl)pyridazin-3-one

C13H18BrN5O — CID 114435124

IUPAC4-bromo-5-(2-imidazol-1-ylethylamino)-2-(2-methylpropyl)pyridazin-3-one
SMILESCC(C)Cn1ncc(NCCn2ccnc2)c(Br)c1=O
InChIInChI=1S/C13H18BrN5O/c1-10(2)8-19-13(20)12(14)11(7-17-19)16-4-6-18-5-3-15-9-18/h3,5,7,9-10,16H,4,6,8H2,1-2H3
InChIKeyVFYIPJNKNYGVDV-UHFFFAOYSA-N
MW340.23 g/mol
LogP1.97
Rot. Bonds6

About 4-bromo-5-(2-imidazol-1-ylethylamino)-2-(2-methylpropyl)pyridazin-3-one

4-bromo-5-(2-imidazol-1-ylethylamino)-2-(2-methylpropyl)pyridazin-3-one (PubChem CID 114435124) has the molecular formula C13H18BrN5O and a molecular weight of 340.23 g/mol. Its IUPAC name is 4-bromo-5-(2-imidazol-1-ylethylamino)-2-(2-methylpropyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(2-imidazol-1-ylethylamino)-2-(2-methylpropyl)pyridazin-3-one
PubChem CID114435124
Molecular FormulaC13H18BrN5O
Molecular Weight340.23 g/mol
Exact Mass339.07
IUPAC Name4-bromo-5-(2-imidazol-1-ylethylamino)-2-(2-methylpropyl)pyridazin-3-one
SMILESCC(C)Cn1ncc(NCCn2ccnc2)c(Br)c1=O
InChIInChI=1S/C13H18BrN5O/c1-10(2)8-19-13(20)12(14)11(7-17-19)16-4-6-18-5-3-15-9-18/h3,5,7,9-10,16H,4,6,8H2,1-2H3
InChIKeyVFYIPJNKNYGVDV-UHFFFAOYSA-N
XLogP1.97
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.23
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-5-(3-imidazol-1-ylpropylamino)-2-(2-methylpropyl)pyridazin-3-one
CID 114432842
4-bromo-5-(4-methylpentylamino)-2-(2-methylpropyl)pyridazin-3-one
CID 114434648
4-bromo-2-(2-methylpropyl)-5-(2-piperazin-1-ylethylamino)pyridazin-3-one
CID 114444002
4-bromo-5-(4-hydroxypentylamino)-2-(2-methylpropyl)pyridazin-3-one
CID 106136743
4-bromo-5-(2-ethoxyethylamino)-2-(2-methylpropyl)pyridazin-3-one
CID 114433703
5-bromo-4-(2-imidazol-1-ylethylamino)-1H-pyridazin-6-one
CID 115576990
4-bromo-2-(2-methylpropyl)-5-[(1-methylpyrazol-4-yl)methylamino]pyridazin-3-one
CID 114435149
4-bromo-2-(2-methylpropyl)-5-[(1-methylpyrazol-3-yl)amino]pyridazin-3-one
CID 114440101
4-bromo-5-[3-(2-hydroxyethoxy)propylamino]-2-(2-methylpropyl)pyridazin-3-one
CID 106311127
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-methylacetamide
CID 114432996
4-bromo-5-[2-[2-methoxyethyl(methyl)amino]ethylamino]-2-(2-methylpropyl)pyridazin-3-one
CID 114437435

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(2-imidazol-1-ylethylamino)-2-(2-methylpropyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-(2-imidazol-1-ylethylamino)-2-(2-methylpropyl)pyridazin-3-one (CID 114435124) is 4-bromo-5-(2-imidazol-1-ylethylamino)-2-(2-methylpropyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(2-imidazol-1-ylethylamino)-2-(2-methylpropyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-(2-imidazol-1-ylethylamino)-2-(2-methylpropyl)pyridazin-3-one is CC(C)Cn1ncc(NCCn2ccnc2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-(2-imidazol-1-ylethylamino)-2-(2-methylpropyl)pyridazin-3-one?
The InChIKey is VFYIPJNKNYGVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN5O/c1-10(2)8-19-13(20)12(14)11(7-17-19)16-4-6-18-5-3-15-9-18/h3,5,7,9-10,16H,4,6,8H2,1-2H3.
What are the key properties of 4-bromo-5-(2-imidazol-1-ylethylamino)-2-(2-methylpropyl)pyridazin-3-one?
4-bromo-5-(2-imidazol-1-ylethylamino)-2-(2-methylpropyl)pyridazin-3-one has a molecular weight of 340.23 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(2-imidazol-1-ylethylamino)-2-(2-methylpropyl)pyridazin-3-one is sourced from PubChem (CID 114435124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).