4-bromo-5-(4-methylsulfinylbutan-2-ylamino)-2-propylpyridazin-3-one

C12H20BrN3O2S — CID 114442791

IUPAC4-bromo-5-(4-methylsulfinylbutan-2-ylamino)-2-propylpyridazin-3-one
SMILESCCCn1ncc(NC(C)CCS(C)=O)c(Br)c1=O
InChIInChI=1S/C12H20BrN3O2S/c1-4-6-16-12(17)11(13)10(8-14-16)15-9(2)5-7-19(3)18/h8-9,15H,4-7H2,1-3H3
InChIKeyIAKLXHAJBXFORS-UHFFFAOYSA-N
MW350.28 g/mol
LogP1.98
Rot. Bonds7

About 4-bromo-5-(4-methylsulfinylbutan-2-ylamino)-2-propylpyridazin-3-one

4-bromo-5-(4-methylsulfinylbutan-2-ylamino)-2-propylpyridazin-3-one (PubChem CID 114442791) has the molecular formula C12H20BrN3O2S and a molecular weight of 350.28 g/mol. Its IUPAC name is 4-bromo-5-(4-methylsulfinylbutan-2-ylamino)-2-propylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(4-methylsulfinylbutan-2-ylamino)-2-propylpyridazin-3-one
PubChem CID114442791
Molecular FormulaC12H20BrN3O2S
Molecular Weight350.28 g/mol
Exact Mass349.05
IUPAC Name4-bromo-5-(4-methylsulfinylbutan-2-ylamino)-2-propylpyridazin-3-one
SMILESCCCn1ncc(NC(C)CCS(C)=O)c(Br)c1=O
InChIInChI=1S/C12H20BrN3O2S/c1-4-6-16-12(17)11(13)10(8-14-16)15-9(2)5-7-19(3)18/h8-9,15H,4-7H2,1-3H3
InChIKeyIAKLXHAJBXFORS-UHFFFAOYSA-N
XLogP1.98
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-5-(hexan-2-ylamino)-2-methylpyridazin-3-one
CID 114436919
4-bromo-5-(pentan-2-ylamino)-2-prop-2-ynylpyridazin-3-one
CID 114431978
4-bromo-5-(1-cyclopentylethylamino)-2-propylpyridazin-3-one
CID 114438460
4-bromo-5-(butan-2-ylamino)-2-methylpyridazin-3-one
CID 115623899
4-bromo-5-(2-ethoxypropylamino)-2-propylpyridazin-3-one
CID 114442219
4-bromo-5-(heptan-2-ylamino)-2-prop-2-enylpyridazin-3-one
CID 114435365
4-bromo-2-(cyclopropylmethyl)-5-(hexan-2-ylamino)pyridazin-3-one
CID 114436921
4-bromo-2-propyl-5-[1-(2H-tetrazol-5-yl)ethylamino]pyridazin-3-one
CID 114436429
4-bromo-2-butyl-5-(1-cyclopropylpropan-2-ylamino)pyridazin-3-one
CID 114438353
4-chloro-5-(5-methylhexan-2-ylamino)-2-propylpyridazin-3-one
CID 114438256
4-bromo-5-(2-methylsulfanylpropylamino)-2-propylpyridazin-3-one
CID 114442028
4-bromo-5-[[2-(dimethylamino)-2-methylpropyl]amino]-2-propylpyridazin-3-one
CID 114436154

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(4-methylsulfinylbutan-2-ylamino)-2-propylpyridazin-3-one?
The IUPAC name of 4-bromo-5-(4-methylsulfinylbutan-2-ylamino)-2-propylpyridazin-3-one (CID 114442791) is 4-bromo-5-(4-methylsulfinylbutan-2-ylamino)-2-propylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(4-methylsulfinylbutan-2-ylamino)-2-propylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-(4-methylsulfinylbutan-2-ylamino)-2-propylpyridazin-3-one is CCCn1ncc(NC(C)CCS(C)=O)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-(4-methylsulfinylbutan-2-ylamino)-2-propylpyridazin-3-one?
The InChIKey is IAKLXHAJBXFORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O2S/c1-4-6-16-12(17)11(13)10(8-14-16)15-9(2)5-7-19(3)18/h8-9,15H,4-7H2,1-3H3.
What are the key properties of 4-bromo-5-(4-methylsulfinylbutan-2-ylamino)-2-propylpyridazin-3-one?
4-bromo-5-(4-methylsulfinylbutan-2-ylamino)-2-propylpyridazin-3-one has a molecular weight of 350.28 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(4-methylsulfinylbutan-2-ylamino)-2-propylpyridazin-3-one is sourced from PubChem (CID 114442791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).