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

C11H18BrN3O4 — CID 107866032

IUPAC4-bromo-2-(2-hydroxyethyl)-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one
SMILESCCC(CO)(CO)Nc1cnn(CCO)c(=O)c1Br
InChIInChI=1S/C11H18BrN3O4/c1-2-11(6-17,7-18)14-8-5-13-15(3-4-16)10(19)9(8)12/h5,14,16-18H,2-4,6-7H2,1H3
InChIKeyVYAUVGOTARVLJW-UHFFFAOYSA-N
MW336.19 g/mol
LogP-0.46
Rot. Bonds7

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

4-bromo-2-(2-hydroxyethyl)-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one (PubChem CID 107866032) has the molecular formula C11H18BrN3O4 and a molecular weight of 336.19 g/mol. Its IUPAC name is 4-bromo-2-(2-hydroxyethyl)-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-(2-hydroxyethyl)-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one
PubChem CID107866032
Molecular FormulaC11H18BrN3O4
Molecular Weight336.19 g/mol
Exact Mass335.05
IUPAC Name4-bromo-2-(2-hydroxyethyl)-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one
SMILESCCC(CO)(CO)Nc1cnn(CCO)c(=O)c1Br
InChIInChI=1S/C11H18BrN3O4/c1-2-11(6-17,7-18)14-8-5-13-15(3-4-16)10(19)9(8)12/h5,14,16-18H,2-4,6-7H2,1H3
InChIKeyVYAUVGOTARVLJW-UHFFFAOYSA-N
XLogP-0.46
TPSA107.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 5-0.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-bromo-2-[2-(dimethylamino)ethyl]-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one
CID 107866240
4-bromo-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-(2-methoxyethyl)pyridazin-3-one
CID 114437190
4-bromo-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 107866033
4-chloro-2-(2-hydroxyethyl)-5-[3-(hydroxymethyl)pentan-3-ylamino]pyridazin-3-one
CID 114437198
4-bromo-2-(cyclopropylmethyl)-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one
CID 107866283
4-bromo-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-methylpyridazin-3-one
CID 115681121
4-bromo-2-butyl-5-[(1-hydroxy-2-methylbutan-2-yl)amino]pyridazin-3-one
CID 114438893
5-[3-(aminomethyl)pentan-3-ylamino]-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one
CID 114445301
4-chloro-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-propylpyridazin-3-one
CID 114437191
4-bromo-2-(cyclopropylmethyl)-5-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyridazin-3-one
CID 107851373
3-[[5-bromo-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]-2,2-dimethylpropanamide
CID 106277890
4-bromo-2-(2-hydroxyethyl)-5-(piperidin-1-ylamino)pyridazin-3-one
CID 114441055

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-hydroxyethyl)-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-(2-hydroxyethyl)-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one (CID 107866032) is 4-bromo-2-(2-hydroxyethyl)-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-(2-hydroxyethyl)-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-(2-hydroxyethyl)-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one is CCC(CO)(CO)Nc1cnn(CCO)c(=O)c1Br.
What is the InChIKey of 4-bromo-2-(2-hydroxyethyl)-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one?
The InChIKey is VYAUVGOTARVLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O4/c1-2-11(6-17,7-18)14-8-5-13-15(3-4-16)10(19)9(8)12/h5,14,16-18H,2-4,6-7H2,1H3.
What are the key properties of 4-bromo-2-(2-hydroxyethyl)-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one?
4-bromo-2-(2-hydroxyethyl)-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one has a molecular weight of 336.19 g/mol, XLogP of -0.46, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-hydroxyethyl)-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one is sourced from PubChem (CID 107866032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).