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

C13H20BrN3O2S — CID 114442472

IUPAC5-bromo-2-(cyclobutylmethyl)-4-(2-methylsulfinylpropylamino)pyridazin-3-one
SMILESCC(CNc1c(Br)cnn(CC2CCC2)c1=O)S(C)=O
InChIInChI=1S/C13H20BrN3O2S/c1-9(20(2)19)6-15-12-11(14)7-16-17(13(12)18)8-10-4-3-5-10/h7,9-10,15H,3-6,8H2,1-2H3
InChIKeyNWOMRRHIVPDWAU-UHFFFAOYSA-N
MW362.29 g/mol
LogP1.98
Rot. Bonds6

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

5-bromo-2-(cyclobutylmethyl)-4-(2-methylsulfinylpropylamino)pyridazin-3-one (PubChem CID 114442472) has the molecular formula C13H20BrN3O2S and a molecular weight of 362.29 g/mol. Its IUPAC name is 5-bromo-2-(cyclobutylmethyl)-4-(2-methylsulfinylpropylamino)pyridazin-3-one.

Molecular Properties

Compound Name5-bromo-2-(cyclobutylmethyl)-4-(2-methylsulfinylpropylamino)pyridazin-3-one
PubChem CID114442472
Molecular FormulaC13H20BrN3O2S
Molecular Weight362.29 g/mol
Exact Mass361.05
IUPAC Name5-bromo-2-(cyclobutylmethyl)-4-(2-methylsulfinylpropylamino)pyridazin-3-one
SMILESCC(CNc1c(Br)cnn(CC2CCC2)c1=O)S(C)=O
InChIInChI=1S/C13H20BrN3O2S/c1-9(20(2)19)6-15-12-11(14)7-16-17(13(12)18)8-10-4-3-5-10/h7,9-10,15H,3-6,8H2,1-2H3
InChIKeyNWOMRRHIVPDWAU-UHFFFAOYSA-N
XLogP1.98
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-2-(cyclobutylmethyl)-4-[[2-methyl-3-(methylamino)propyl]amino]pyridazin-3-one
CID 114446713
5-bromo-2-(cyclobutylmethyl)-4-(2-methylsulfinylethylamino)pyridazin-3-one
CID 114442342
5-bromo-2-(cyclobutylmethyl)-4-(3-methylpentan-2-ylamino)pyridazin-3-one
CID 114435317
5-bromo-2-(cyclobutylmethyl)-4-(3-ethylpentan-2-ylamino)pyridazin-3-one
CID 114438171
4-[(1-amino-3-methylbutan-2-yl)amino]-5-bromo-2-(cyclobutylmethyl)pyridazin-3-one
CID 114445723
5-bromo-2-(cyclobutylmethyl)-4-(hexan-2-ylamino)pyridazin-3-one
CID 114436910
4-[(1-amino-4-methylpentan-2-yl)amino]-5-bromo-2-(cyclobutylmethyl)pyridazin-3-one
CID 114445272
5-bromo-2-(cyclobutylmethyl)-4-(heptan-2-ylamino)pyridazin-3-one
CID 114435361
5-bromo-2-(cyclobutylmethyl)-4-(4-methoxybutan-2-ylamino)pyridazin-3-one
CID 114438942
5-bromo-2-(cyclobutylmethyl)-4-[(3-methylcyclobutyl)amino]pyridazin-3-one
CID 114442063
3-[[5-bromo-2-(cyclobutylmethyl)-3-oxopyridazin-4-yl]amino]propane-1-sulfonamide
CID 114436519
5-bromo-2-(cyclobutylmethyl)-4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one
CID 106248231

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(cyclobutylmethyl)-4-(2-methylsulfinylpropylamino)pyridazin-3-one?
The IUPAC name of 5-bromo-2-(cyclobutylmethyl)-4-(2-methylsulfinylpropylamino)pyridazin-3-one (CID 114442472) is 5-bromo-2-(cyclobutylmethyl)-4-(2-methylsulfinylpropylamino)pyridazin-3-one.
What is the SMILES notation for 5-bromo-2-(cyclobutylmethyl)-4-(2-methylsulfinylpropylamino)pyridazin-3-one?
The canonical SMILES for 5-bromo-2-(cyclobutylmethyl)-4-(2-methylsulfinylpropylamino)pyridazin-3-one is CC(CNc1c(Br)cnn(CC2CCC2)c1=O)S(C)=O.
What is the InChIKey of 5-bromo-2-(cyclobutylmethyl)-4-(2-methylsulfinylpropylamino)pyridazin-3-one?
The InChIKey is NWOMRRHIVPDWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O2S/c1-9(20(2)19)6-15-12-11(14)7-16-17(13(12)18)8-10-4-3-5-10/h7,9-10,15H,3-6,8H2,1-2H3.
What are the key properties of 5-bromo-2-(cyclobutylmethyl)-4-(2-methylsulfinylpropylamino)pyridazin-3-one?
5-bromo-2-(cyclobutylmethyl)-4-(2-methylsulfinylpropylamino)pyridazin-3-one has a molecular weight of 362.29 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(cyclobutylmethyl)-4-(2-methylsulfinylpropylamino)pyridazin-3-one is sourced from PubChem (CID 114442472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).