4-bromo-5-[(2-hydroxy-2-methylpentyl)amino]-2-methylpyridazin-3-one

C11H18BrN3O2 — CID 113235103

IUPAC4-bromo-5-[(2-hydroxy-2-methylpentyl)amino]-2-methylpyridazin-3-one
SMILESCCCC(C)(O)CNc1cnn(C)c(=O)c1Br
InChIInChI=1S/C11H18BrN3O2/c1-4-5-11(2,17)7-13-8-6-14-15(3)10(16)9(8)12/h6,13,17H,4-5,7H2,1-3H3
InChIKeyXJRRWJRSGGSJHF-UHFFFAOYSA-N
MW304.19 g/mol
LogP1.51
Rot. Bonds5

About 4-bromo-5-[(2-hydroxy-2-methylpentyl)amino]-2-methylpyridazin-3-one

4-bromo-5-[(2-hydroxy-2-methylpentyl)amino]-2-methylpyridazin-3-one (PubChem CID 113235103) has the molecular formula C11H18BrN3O2 and a molecular weight of 304.19 g/mol. Its IUPAC name is 4-bromo-5-[(2-hydroxy-2-methylpentyl)amino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(2-hydroxy-2-methylpentyl)amino]-2-methylpyridazin-3-one
PubChem CID113235103
Molecular FormulaC11H18BrN3O2
Molecular Weight304.19 g/mol
Exact Mass303.06
IUPAC Name4-bromo-5-[(2-hydroxy-2-methylpentyl)amino]-2-methylpyridazin-3-one
SMILESCCCC(C)(O)CNc1cnn(C)c(=O)c1Br
InChIInChI=1S/C11H18BrN3O2/c1-4-5-11(2,17)7-13-8-6-14-15(3)10(16)9(8)12/h6,13,17H,4-5,7H2,1-3H3
InChIKeyXJRRWJRSGGSJHF-UHFFFAOYSA-N
XLogP1.51
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.19
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[5-bromo-4-[(2-hydroxy-2-methylpentyl)amino]-6-oxopyridazin-1-yl]acetate
CID 106294658
4-bromo-2-methyl-5-(3-methylpentan-3-ylamino)pyridazin-3-one
CID 106329404
4-bromo-2-butyl-5-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]pyridazin-3-one
CID 106149044
4-bromo-5-(2-ethoxyethylamino)-2-methylpyridazin-3-one
CID 115624079
4-bromo-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-methylpyridazin-3-one
CID 115681121
4-bromo-2-methyl-5-[[2-methyl-3-(methylamino)propyl]amino]pyridazin-3-one
CID 114446718
4-bromo-2-ethyl-5-[(2-hydroxy-2,4-dimethylpentyl)amino]pyridazin-3-one
CID 114439802
4-bromo-5-hydrazinyl-2-methylpyridazin-3-one
CID 114443868
4-chloro-5-[(2,3-dihydroxy-2-methylpropyl)amino]-2-methylpyridazin-3-one
CID 114417844
4-bromo-5-(but-3-ynylamino)-2-methylpyridazin-3-one
CID 115625317
4-bromo-5-[(2-ethyl-2-hydroxybutyl)amino]-2-propan-2-ylpyridazin-3-one
CID 114439279
4-bromo-5-[(5-ethylthiophen-2-yl)methylamino]-2-methylpyridazin-3-one
CID 113235061

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(2-hydroxy-2-methylpentyl)amino]-2-methylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(2-hydroxy-2-methylpentyl)amino]-2-methylpyridazin-3-one (CID 113235103) is 4-bromo-5-[(2-hydroxy-2-methylpentyl)amino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(2-hydroxy-2-methylpentyl)amino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(2-hydroxy-2-methylpentyl)amino]-2-methylpyridazin-3-one is CCCC(C)(O)CNc1cnn(C)c(=O)c1Br.
What is the InChIKey of 4-bromo-5-[(2-hydroxy-2-methylpentyl)amino]-2-methylpyridazin-3-one?
The InChIKey is XJRRWJRSGGSJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O2/c1-4-5-11(2,17)7-13-8-6-14-15(3)10(16)9(8)12/h6,13,17H,4-5,7H2,1-3H3.
What are the key properties of 4-bromo-5-[(2-hydroxy-2-methylpentyl)amino]-2-methylpyridazin-3-one?
4-bromo-5-[(2-hydroxy-2-methylpentyl)amino]-2-methylpyridazin-3-one has a molecular weight of 304.19 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(2-hydroxy-2-methylpentyl)amino]-2-methylpyridazin-3-one is sourced from PubChem (CID 113235103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).