4-bromo-2-(2-hydroxyethyl)-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyridazin-3-one

C11H18BrN3O3 — CID 114986022

IUPAC4-bromo-2-(2-hydroxyethyl)-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyridazin-3-one
SMILESCC(C)[C@@H](CO)Nc1cnn(CCO)c(=O)c1Br
InChIInChI=1S/C11H18BrN3O3/c1-7(2)9(6-17)14-8-5-13-15(3-4-16)11(18)10(8)12/h5,7,9,14,16-17H,3-4,6H2,1-2H3/t9-/m1/s1
InChIKeyRWOZQWAIYOFPGN-SECBINFHSA-N
MW320.19 g/mol
LogP0.43
Rot. Bonds6

About 4-bromo-2-(2-hydroxyethyl)-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyridazin-3-one

4-bromo-2-(2-hydroxyethyl)-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyridazin-3-one (PubChem CID 114986022) has the molecular formula C11H18BrN3O3 and a molecular weight of 320.19 g/mol. Its IUPAC name is 4-bromo-2-(2-hydroxyethyl)-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-(2-hydroxyethyl)-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyridazin-3-one
PubChem CID114986022
Molecular FormulaC11H18BrN3O3
Molecular Weight320.19 g/mol
Exact Mass319.05
IUPAC Name4-bromo-2-(2-hydroxyethyl)-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyridazin-3-one
SMILESCC(C)[C@@H](CO)Nc1cnn(CCO)c(=O)c1Br
InChIInChI=1S/C11H18BrN3O3/c1-7(2)9(6-17)14-8-5-13-15(3-4-16)11(18)10(8)12/h5,7,9,14,16-17H,3-4,6H2,1-2H3/t9-/m1/s1
InChIKeyRWOZQWAIYOFPGN-SECBINFHSA-N
XLogP0.43
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 114439982
4-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 114439973
4-bromo-5-[(1-hydroxy-4-methylpentan-3-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 106350571
5-[(1-amino-3-methylbutan-2-yl)amino]-4-bromo-2-butylpyridazin-3-one
CID 114445725
4-bromo-2-(2-hydroxyethyl)-5-(pent-1-yn-3-ylamino)pyridazin-3-one
CID 106231161
4-bromo-5-[1-(2-chlorophenyl)ethylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114435807
2-[[5-bromo-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]-N-(2-methoxyethyl)propanamide
CID 114441570
4-bromo-2-methyl-5-(2-methylpentan-3-ylamino)pyridazin-3-one
CID 115624134
4-bromo-5-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-(2-methylpropyl)pyridazin-3-one
CID 114435658
4-bromo-2-(2-hydroxyethyl)-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one
CID 107866032
3-[[5-bromo-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]-2,2-dimethylpropanamide
CID 106277890
4-bromo-2-(2-hydroxyethyl)-5-[2-(2-hydroxyethyl)pentylamino]pyridazin-3-one
CID 106115681

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-hydroxyethyl)-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-(2-hydroxyethyl)-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyridazin-3-one (CID 114986022) is 4-bromo-2-(2-hydroxyethyl)-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-(2-hydroxyethyl)-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-(2-hydroxyethyl)-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyridazin-3-one is CC(C)[C@@H](CO)Nc1cnn(CCO)c(=O)c1Br.
What is the InChIKey of 4-bromo-2-(2-hydroxyethyl)-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyridazin-3-one?
The InChIKey is RWOZQWAIYOFPGN-SECBINFHSA-N. The full InChI is InChI=1S/C11H18BrN3O3/c1-7(2)9(6-17)14-8-5-13-15(3-4-16)11(18)10(8)12/h5,7,9,14,16-17H,3-4,6H2,1-2H3/t9-/m1/s1.
What are the key properties of 4-bromo-2-(2-hydroxyethyl)-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyridazin-3-one?
4-bromo-2-(2-hydroxyethyl)-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyridazin-3-one has a molecular weight of 320.19 g/mol, XLogP of 0.43, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-hydroxyethyl)-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyridazin-3-one is sourced from PubChem (CID 114986022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).