4-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-propan-2-ylpyridazin-3-one

C12H15BrN4OS — CID 114435063

IUPAC4-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-propan-2-ylpyridazin-3-one
SMILESCc1nc(CNc2cnn(C(C)C)c(=O)c2Br)cs1
InChIInChI=1S/C12H15BrN4OS/c1-7(2)17-12(18)11(13)10(5-15-17)14-4-9-6-19-8(3)16-9/h5-7,14H,4H2,1-3H3
InChIKeyVJAMMTJNXWQEQZ-UHFFFAOYSA-N
MW343.25 g/mol
LogP2.96
Rot. Bonds4

About 4-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-propan-2-ylpyridazin-3-one

4-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-propan-2-ylpyridazin-3-one (PubChem CID 114435063) has the molecular formula C12H15BrN4OS and a molecular weight of 343.25 g/mol. Its IUPAC name is 4-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-propan-2-ylpyridazin-3-one
PubChem CID114435063
Molecular FormulaC12H15BrN4OS
Molecular Weight343.25 g/mol
Exact Mass342.01
IUPAC Name4-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-propan-2-ylpyridazin-3-one
SMILESCc1nc(CNc2cnn(C(C)C)c(=O)c2Br)cs1
InChIInChI=1S/C12H15BrN4OS/c1-7(2)17-12(18)11(13)10(5-15-17)14-4-9-6-19-8(3)16-9/h5-7,14H,4H2,1-3H3
InChIKeyVJAMMTJNXWQEQZ-UHFFFAOYSA-N
XLogP2.96
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-2-(2-methoxyethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]pyridazin-3-one
CID 114435056
4-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-prop-2-ynylpyridazin-3-one
CID 114435048
4-bromo-5-(2,2-dimethylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114434796
4-bromo-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 106048170
4-bromo-2-propan-2-yl-5-(prop-2-ynylamino)pyridazin-3-one
CID 114436905
4-bromo-5-[(4-chlorophenyl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 114431125
4-bromo-5-(1,2-oxazol-5-ylmethylamino)-2-propan-2-ylpyridazin-3-one
CID 106419135
5-(3-aminopropylamino)-4-bromo-2-propan-2-ylpyridazin-3-one
CID 114444481
4-bromo-5-[(2-ethyl-2-hydroxybutyl)amino]-2-propan-2-ylpyridazin-3-one
CID 114439279
4-bromo-5-(4-methoxybutylamino)-2-propan-2-ylpyridazin-3-one
CID 114436294
4-bromo-2-propan-2-yl-5-(2-thiomorpholin-4-ylethylamino)pyridazin-3-one
CID 106326018
4-bromo-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-2-propan-2-ylpyridazin-3-one
CID 106418790

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-propan-2-ylpyridazin-3-one (CID 114435063) is 4-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-propan-2-ylpyridazin-3-one is Cc1nc(CNc2cnn(C(C)C)c(=O)c2Br)cs1.
What is the InChIKey of 4-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-propan-2-ylpyridazin-3-one?
The InChIKey is VJAMMTJNXWQEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4OS/c1-7(2)17-12(18)11(13)10(5-15-17)14-4-9-6-19-8(3)16-9/h5-7,14H,4H2,1-3H3.
What are the key properties of 4-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-propan-2-ylpyridazin-3-one?
4-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-propan-2-ylpyridazin-3-one has a molecular weight of 343.25 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylamino]-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 114435063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).