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

C9H14BrN3O2S — CID 115764304

IUPAC4-bromo-2-methyl-5-(2-methylsulfinylpropylamino)pyridazin-3-one
SMILESCC(CNc1cnn(C)c(=O)c1Br)S(C)=O
InChIInChI=1S/C9H14BrN3O2S/c1-6(16(3)15)4-11-7-5-12-13(2)9(14)8(7)10/h5-6,11H,4H2,1-3H3
InChIKeyMLKDJPHHNGDJEV-UHFFFAOYSA-N
MW308.20 g/mol
LogP0.72
Rot. Bonds4

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

4-bromo-2-methyl-5-(2-methylsulfinylpropylamino)pyridazin-3-one (PubChem CID 115764304) has the molecular formula C9H14BrN3O2S and a molecular weight of 308.20 g/mol. Its IUPAC name is 4-bromo-2-methyl-5-(2-methylsulfinylpropylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-methyl-5-(2-methylsulfinylpropylamino)pyridazin-3-one
PubChem CID115764304
Molecular FormulaC9H14BrN3O2S
Molecular Weight308.20 g/mol
Exact Mass307.00
IUPAC Name4-bromo-2-methyl-5-(2-methylsulfinylpropylamino)pyridazin-3-one
SMILESCC(CNc1cnn(C)c(=O)c1Br)S(C)=O
InChIInChI=1S/C9H14BrN3O2S/c1-6(16(3)15)4-11-7-5-12-13(2)9(14)8(7)10/h5-6,11H,4H2,1-3H3
InChIKeyMLKDJPHHNGDJEV-UHFFFAOYSA-N
XLogP0.72
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-2-(2-methoxyethyl)-5-(2-methylsulfinylpropylamino)pyridazin-3-one
CID 114442483
4-bromo-2-methyl-5-[[2-methyl-3-(methylamino)propyl]amino]pyridazin-3-one
CID 114446718
4-bromo-2-methyl-5-(2-pyrrolidin-1-ylpropylamino)pyridazin-3-one
CID 113235058
5-[(2-amino-2-cyclopropylethyl)amino]-4-bromo-2-methylpyridazin-3-one
CID 114446694
4-bromo-5-(butan-2-ylamino)-2-methylpyridazin-3-one
CID 115623899
4-bromo-2-methyl-5-(2-methylpentan-3-ylamino)pyridazin-3-one
CID 115624134
4-bromo-2-methyl-5-[(4-propan-2-yloxyphenyl)methylamino]pyridazin-3-one
CID 133303288
4-bromo-2-methyl-5-(pent-4-yn-2-ylamino)pyridazin-3-one
CID 115658848
4-bromo-5-(hexan-2-ylamino)-2-methylpyridazin-3-one
CID 114436919
4-bromo-5-[(5-hydroxy-4-methylpentyl)amino]-2-methylpyridazin-3-one
CID 113340114
4-bromo-5-hydrazinyl-2-methylpyridazin-3-one
CID 114443868
4-bromo-5-(but-3-ynylamino)-2-methylpyridazin-3-one
CID 115625317

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-5-(2-methylsulfinylpropylamino)pyridazin-3-one?
The IUPAC name of 4-bromo-2-methyl-5-(2-methylsulfinylpropylamino)pyridazin-3-one (CID 115764304) is 4-bromo-2-methyl-5-(2-methylsulfinylpropylamino)pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-methyl-5-(2-methylsulfinylpropylamino)pyridazin-3-one?
The canonical SMILES for 4-bromo-2-methyl-5-(2-methylsulfinylpropylamino)pyridazin-3-one is CC(CNc1cnn(C)c(=O)c1Br)S(C)=O.
What is the InChIKey of 4-bromo-2-methyl-5-(2-methylsulfinylpropylamino)pyridazin-3-one?
The InChIKey is MLKDJPHHNGDJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O2S/c1-6(16(3)15)4-11-7-5-12-13(2)9(14)8(7)10/h5-6,11H,4H2,1-3H3.
What are the key properties of 4-bromo-2-methyl-5-(2-methylsulfinylpropylamino)pyridazin-3-one?
4-bromo-2-methyl-5-(2-methylsulfinylpropylamino)pyridazin-3-one has a molecular weight of 308.20 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-5-(2-methylsulfinylpropylamino)pyridazin-3-one is sourced from PubChem (CID 115764304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).