4-bromo-2-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-4-ylmethylamino)pyridazin-3-one

C12H16BrN5OS — CID 114438059

IUPAC4-bromo-2-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-4-ylmethylamino)pyridazin-3-one
SMILESCN(C)CCn1ncc(NCc2cscn2)c(Br)c1=O
InChIInChI=1S/C12H16BrN5OS/c1-17(2)3-4-18-12(19)11(13)10(6-16-18)14-5-9-7-20-8-15-9/h6-8,14H,3-5H2,1-2H3
InChIKeyYVWXXXNMXIOBMB-UHFFFAOYSA-N
MW358.27 g/mol
LogP1.64
Rot. Bonds6

About 4-bromo-2-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-4-ylmethylamino)pyridazin-3-one

4-bromo-2-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-4-ylmethylamino)pyridazin-3-one (PubChem CID 114438059) has the molecular formula C12H16BrN5OS and a molecular weight of 358.27 g/mol. Its IUPAC name is 4-bromo-2-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-4-ylmethylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-4-ylmethylamino)pyridazin-3-one
PubChem CID114438059
Molecular FormulaC12H16BrN5OS
Molecular Weight358.27 g/mol
Exact Mass357.03
IUPAC Name4-bromo-2-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-4-ylmethylamino)pyridazin-3-one
SMILESCN(C)CCn1ncc(NCc2cscn2)c(Br)c1=O
InChIInChI=1S/C12H16BrN5OS/c1-17(2)3-4-18-12(19)11(13)10(6-16-18)14-5-9-7-20-8-15-9/h6-8,14H,3-5H2,1-2H3
InChIKeyYVWXXXNMXIOBMB-UHFFFAOYSA-N
XLogP1.64
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.27
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-bromo-2-[2-(dimethylamino)ethyl]-5-[(4-methyl-1,3-thiazol-5-yl)methylamino]pyridazin-3-one
CID 114437744
4-bromo-2-[2-(dimethylamino)ethyl]-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]pyridazin-3-one
CID 106402588
2-[[5-bromo-1-[2-(dimethylamino)ethyl]-6-oxopyridazin-4-yl]amino]-N,N-dimethylacetamide
CID 114433019
methyl 2-[[5-bromo-1-[2-(dimethylamino)ethyl]-6-oxopyridazin-4-yl]amino]acetate
CID 114432337
4-bromo-5-(2-cyclopropylethylamino)-2-[2-(dimethylamino)ethyl]pyridazin-3-one
CID 114439471
4-bromo-2-[2-(dimethylamino)ethyl]-5-(pentan-3-ylamino)pyridazin-3-one
CID 114431621
4-bromo-2-[2-(dimethylamino)ethyl]-5-[2-(2-methoxyethylamino)ethylamino]pyridazin-3-one
CID 114447121
2-[[5-bromo-1-[2-(dimethylamino)ethyl]-6-oxopyridazin-4-yl]amino]-2-methylpropanamide
CID 114434932
5-(4-aminoanilino)-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one
CID 114444754
5-[(1-amino-2,3-dimethylbutan-2-yl)amino]-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one
CID 114446884
5-[(3-aminocyclobutyl)amino]-4-bromo-2-[2-(dimethylamino)ethyl]pyridazin-3-one
CID 114443949
4-bromo-2-[2-(dimethylamino)ethyl]-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one
CID 107866240

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-4-ylmethylamino)pyridazin-3-one?
The IUPAC name of 4-bromo-2-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-4-ylmethylamino)pyridazin-3-one (CID 114438059) is 4-bromo-2-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-4-ylmethylamino)pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-4-ylmethylamino)pyridazin-3-one?
The canonical SMILES for 4-bromo-2-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-4-ylmethylamino)pyridazin-3-one is CN(C)CCn1ncc(NCc2cscn2)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-4-ylmethylamino)pyridazin-3-one?
The InChIKey is YVWXXXNMXIOBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN5OS/c1-17(2)3-4-18-12(19)11(13)10(6-16-18)14-5-9-7-20-8-15-9/h6-8,14H,3-5H2,1-2H3.
What are the key properties of 4-bromo-2-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-4-ylmethylamino)pyridazin-3-one?
4-bromo-2-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-4-ylmethylamino)pyridazin-3-one has a molecular weight of 358.27 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-(dimethylamino)ethyl]-5-(1,3-thiazol-4-ylmethylamino)pyridazin-3-one is sourced from PubChem (CID 114438059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).