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

C12H20BrN3O3 — CID 114439982

IUPAC4-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(2-methoxyethyl)pyridazin-3-one
SMILESCOCCn1ncc(NC(CO)C(C)C)c(Br)c1=O
InChIInChI=1S/C12H20BrN3O3/c1-8(2)10(7-17)15-9-6-14-16(4-5-19-3)12(18)11(9)13/h6,8,10,15,17H,4-5,7H2,1-3H3
InChIKeyWRIMXZLAAMGOBV-UHFFFAOYSA-N
MW334.21 g/mol
LogP1.08
Rot. Bonds7

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

4-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(2-methoxyethyl)pyridazin-3-one (PubChem CID 114439982) has the molecular formula C12H20BrN3O3 and a molecular weight of 334.21 g/mol. Its IUPAC name is 4-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(2-methoxyethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(2-methoxyethyl)pyridazin-3-one
PubChem CID114439982
Molecular FormulaC12H20BrN3O3
Molecular Weight334.21 g/mol
Exact Mass333.07
IUPAC Name4-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(2-methoxyethyl)pyridazin-3-one
SMILESCOCCn1ncc(NC(CO)C(C)C)c(Br)c1=O
InChIInChI=1S/C12H20BrN3O3/c1-8(2)10(7-17)15-9-6-14-16(4-5-19-3)12(18)11(9)13/h6,8,10,15,17H,4-5,7H2,1-3H3
InChIKeyWRIMXZLAAMGOBV-UHFFFAOYSA-N
XLogP1.08
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-2-(2-hydroxyethyl)-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]pyridazin-3-one
CID 114986022
4-bromo-5-(but-3-yn-2-ylamino)-2-(2-methoxyethyl)pyridazin-3-one
CID 114443545
4-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-prop-2-enylpyridazin-3-one
CID 114439973
2-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-N,N-dimethylpropanamide
CID 114435402
4-bromo-2-(2-methoxyethyl)-5-[(3-methyl-2-propan-2-ylbutyl)amino]pyridazin-3-one
CID 102913926
4-bromo-2-(2-methoxyethyl)-5-(2-methylsulfinylpropylamino)pyridazin-3-one
CID 114442483
4-bromo-5-[(1-methoxy-3-methylbutan-2-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114439191
2-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-N-(2-methylpropyl)acetamide
CID 114441419
2-[[5-bromo-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]-N-(2-methoxyethyl)propanamide
CID 114441570
4-bromo-5-[3-(hydroxymethyl)pentan-3-ylamino]-2-(2-methoxyethyl)pyridazin-3-one
CID 114437190
4-bromo-5-(hex-1-yn-3-ylamino)-2-(2-methoxyethyl)pyridazin-3-one
CID 106231430
methyl 2-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]acetate
CID 114432347

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(2-methoxyethyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(2-methoxyethyl)pyridazin-3-one (CID 114439982) is 4-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(2-methoxyethyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(2-methoxyethyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(2-methoxyethyl)pyridazin-3-one is COCCn1ncc(NC(CO)C(C)C)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(2-methoxyethyl)pyridazin-3-one?
The InChIKey is WRIMXZLAAMGOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O3/c1-8(2)10(7-17)15-9-6-14-16(4-5-19-3)12(18)11(9)13/h6,8,10,15,17H,4-5,7H2,1-3H3.
What are the key properties of 4-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(2-methoxyethyl)pyridazin-3-one?
4-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(2-methoxyethyl)pyridazin-3-one has a molecular weight of 334.21 g/mol, XLogP of 1.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(2-methoxyethyl)pyridazin-3-one is sourced from PubChem (CID 114439982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).