4-bromo-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-(2-methoxyethyl)pyridazin-3-one

C13H22BrN3O3 — CID 114437190

IUPAC4-bromo-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-(2-methoxyethyl)pyridazin-3-one
SMILESCCC(CC)(CO)Nc1cnn(CCOC)c(=O)c1Br
InChIInChI=1S/C13H22BrN3O3/c1-4-13(5-2,9-18)16-10-8-15-17(6-7-20-3)12(19)11(10)14/h8,16,18H,4-7,9H2,1-3H3
InChIKeyVSNJIHYVNYFFDZ-UHFFFAOYSA-N
MW348.24 g/mol
LogP1.62
Rot. Bonds8

About 4-bromo-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-(2-methoxyethyl)pyridazin-3-one

4-bromo-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-(2-methoxyethyl)pyridazin-3-one (PubChem CID 114437190) has the molecular formula C13H22BrN3O3 and a molecular weight of 348.24 g/mol. Its IUPAC name is 4-bromo-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-(2-methoxyethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-(2-methoxyethyl)pyridazin-3-one
PubChem CID114437190
Molecular FormulaC13H22BrN3O3
Molecular Weight348.24 g/mol
Exact Mass347.08
IUPAC Name4-bromo-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-(2-methoxyethyl)pyridazin-3-one
SMILESCCC(CC)(CO)Nc1cnn(CCOC)c(=O)c1Br
InChIInChI=1S/C13H22BrN3O3/c1-4-13(5-2,9-18)16-10-8-15-17(6-7-20-3)12(19)11(10)14/h8,16,18H,4-7,9H2,1-3H3
InChIKeyVSNJIHYVNYFFDZ-UHFFFAOYSA-N
XLogP1.62
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-2-(2-hydroxyethyl)-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one
CID 107866032
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-methylpyridazin-3-one
CID 115681121
4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 106177918
4-bromo-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 107866033
4-bromo-2-(cyclopropylmethyl)-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one
CID 107866283
methyl 2-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]acetate
CID 114432347
4-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 114439982
4-chloro-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-propylpyridazin-3-one
CID 114437191
4-chloro-2-(2-hydroxyethyl)-5-[3-(hydroxymethyl)pentan-3-ylamino]pyridazin-3-one
CID 114437198
3-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-N,2,2-trimethylpropanamide
CID 106278313
4-bromo-2-butyl-5-[(1-hydroxy-2-methylbutan-2-yl)amino]pyridazin-3-one
CID 114438893

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-(2-methoxyethyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-(2-methoxyethyl)pyridazin-3-one (CID 114437190) is 4-bromo-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-(2-methoxyethyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-(2-methoxyethyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-(2-methoxyethyl)pyridazin-3-one is CCC(CC)(CO)Nc1cnn(CCOC)c(=O)c1Br.
What is the InChIKey of 4-bromo-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-(2-methoxyethyl)pyridazin-3-one?
The InChIKey is VSNJIHYVNYFFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O3/c1-4-13(5-2,9-18)16-10-8-15-17(6-7-20-3)12(19)11(10)14/h8,16,18H,4-7,9H2,1-3H3.
What are the key properties of 4-bromo-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-(2-methoxyethyl)pyridazin-3-one?
4-bromo-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-(2-methoxyethyl)pyridazin-3-one has a molecular weight of 348.24 g/mol, XLogP of 1.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-(2-methoxyethyl)pyridazin-3-one is sourced from PubChem (CID 114437190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).