4-bromo-2-(2-methoxyethyl)-5-(2-methylsulfinylpropylamino)pyridazin-3-one

C11H18BrN3O3S — CID 114442483

IUPAC4-bromo-2-(2-methoxyethyl)-5-(2-methylsulfinylpropylamino)pyridazin-3-one
SMILESCOCCn1ncc(NCC(C)S(C)=O)c(Br)c1=O
InChIInChI=1S/C11H18BrN3O3S/c1-8(19(3)17)6-13-9-7-14-15(4-5-18-2)11(16)10(9)12/h7-8,13H,4-6H2,1-3H3
InChIKeyBMONKVVYMOKZKI-UHFFFAOYSA-N
MW352.25 g/mol
LogP0.83
Rot. Bonds7

About 4-bromo-2-(2-methoxyethyl)-5-(2-methylsulfinylpropylamino)pyridazin-3-one

4-bromo-2-(2-methoxyethyl)-5-(2-methylsulfinylpropylamino)pyridazin-3-one (PubChem CID 114442483) has the molecular formula C11H18BrN3O3S and a molecular weight of 352.25 g/mol. Its IUPAC name is 4-bromo-2-(2-methoxyethyl)-5-(2-methylsulfinylpropylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-(2-methoxyethyl)-5-(2-methylsulfinylpropylamino)pyridazin-3-one
PubChem CID114442483
Molecular FormulaC11H18BrN3O3S
Molecular Weight352.25 g/mol
Exact Mass351.03
IUPAC Name4-bromo-2-(2-methoxyethyl)-5-(2-methylsulfinylpropylamino)pyridazin-3-one
SMILESCOCCn1ncc(NCC(C)S(C)=O)c(Br)c1=O
InChIInChI=1S/C11H18BrN3O3S/c1-8(19(3)17)6-13-9-7-14-15(4-5-18-2)11(16)10(9)12/h7-8,13H,4-6H2,1-3H3
InChIKeyBMONKVVYMOKZKI-UHFFFAOYSA-N
XLogP0.83
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-2-(2-methoxyethyl)-5-[(3-methyl-2-propan-2-ylbutyl)amino]pyridazin-3-one
CID 102913926
4-bromo-2-methyl-5-(2-methylsulfinylpropylamino)pyridazin-3-one
CID 115764304
4-bromo-5-(2-cyclopropylpropylamino)-2-(2-methoxyethyl)pyridazin-3-one
CID 114442181
2-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-N-(2-methylpropyl)acetamide
CID 114441419
4-bromo-5-(but-3-yn-2-ylamino)-2-(2-methoxyethyl)pyridazin-3-one
CID 114443545
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
2-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-N,N-dimethylpropanamide
CID 114435402
4-bromo-2-(2-methoxyethyl)-5-(pent-3-ynylamino)pyridazin-3-one
CID 114443473
4-bromo-5-[(2,2-difluoro-3-hydroxypropyl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 106177918
3-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]-N,2,2-trimethylpropanamide
CID 106278313
4-[[5-bromo-1-(2-methoxyethyl)-6-oxopyridazin-4-yl]amino]butanamide
CID 114433893

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-methoxyethyl)-5-(2-methylsulfinylpropylamino)pyridazin-3-one?
The IUPAC name of 4-bromo-2-(2-methoxyethyl)-5-(2-methylsulfinylpropylamino)pyridazin-3-one (CID 114442483) is 4-bromo-2-(2-methoxyethyl)-5-(2-methylsulfinylpropylamino)pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-(2-methoxyethyl)-5-(2-methylsulfinylpropylamino)pyridazin-3-one?
The canonical SMILES for 4-bromo-2-(2-methoxyethyl)-5-(2-methylsulfinylpropylamino)pyridazin-3-one is COCCn1ncc(NCC(C)S(C)=O)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-(2-methoxyethyl)-5-(2-methylsulfinylpropylamino)pyridazin-3-one?
The InChIKey is BMONKVVYMOKZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O3S/c1-8(19(3)17)6-13-9-7-14-15(4-5-18-2)11(16)10(9)12/h7-8,13H,4-6H2,1-3H3.
What are the key properties of 4-bromo-2-(2-methoxyethyl)-5-(2-methylsulfinylpropylamino)pyridazin-3-one?
4-bromo-2-(2-methoxyethyl)-5-(2-methylsulfinylpropylamino)pyridazin-3-one has a molecular weight of 352.25 g/mol, XLogP of 0.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-methoxyethyl)-5-(2-methylsulfinylpropylamino)pyridazin-3-one is sourced from PubChem (CID 114442483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).