3-[(4-bromothiophen-2-yl)methyl-methylamino]-5,6-dimethylpyridazine-4-carboxylic acid

C13H14BrN3O2S — CID 62703207

IUPAC3-[(4-bromothiophen-2-yl)methyl-methylamino]-5,6-dimethylpyridazine-4-carboxylic acid
SMILESCc1nnc(N(C)Cc2cc(Br)cs2)c(C(=O)O)c1C
InChIInChI=1S/C13H14BrN3O2S/c1-7-8(2)15-16-12(11(7)13(18)19)17(3)5-10-4-9(14)6-20-10/h4,6H,5H2,1-3H3,(H,18,19)
InChIKeyURMDLJLGKJFYAT-UHFFFAOYSA-N
MW356.25 g/mol
LogP3.25
Rot. Bonds4

About 3-[(4-bromothiophen-2-yl)methyl-methylamino]-5,6-dimethylpyridazine-4-carboxylic acid

3-[(4-bromothiophen-2-yl)methyl-methylamino]-5,6-dimethylpyridazine-4-carboxylic acid (PubChem CID 62703207) has the molecular formula C13H14BrN3O2S and a molecular weight of 356.25 g/mol. Its IUPAC name is 3-[(4-bromothiophen-2-yl)methyl-methylamino]-5,6-dimethylpyridazine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(4-bromothiophen-2-yl)methyl-methylamino]-5,6-dimethylpyridazine-4-carboxylic acid
PubChem CID62703207
Molecular FormulaC13H14BrN3O2S
Molecular Weight356.25 g/mol
Exact Mass355.00
IUPAC Name3-[(4-bromothiophen-2-yl)methyl-methylamino]-5,6-dimethylpyridazine-4-carboxylic acid
SMILESCc1nnc(N(C)Cc2cc(Br)cs2)c(C(=O)O)c1C
InChIInChI=1S/C13H14BrN3O2S/c1-7-8(2)15-16-12(11(7)13(18)19)17(3)5-10-4-9(14)6-20-10/h4,6H,5H2,1-3H3,(H,18,19)
InChIKeyURMDLJLGKJFYAT-UHFFFAOYSA-N
XLogP3.25
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-methylpyrimidine-4-carboxylic acid
CID 107553737
3-[cyclopentylmethyl(methyl)amino]-5,6-dimethylpyridazine-4-carboxylic acid
CID 63657397
N-[(4-bromothiophen-2-yl)methyl]-6-chloro-N,2,5-trimethylpyrimidin-4-amine
CID 63729831
3-[ethyl(thiophen-2-ylmethyl)amino]-5,6-dimethylpyridazine-4-carboxylic acid
CID 62701009
1-[(4-bromothiophen-2-yl)methyl]-1-methylurea
CID 61059409
2-[(4-bromothiophen-2-yl)methyl-methylamino]-4-chloro-1,3-thiazole-5-carboxylic acid
CID 80688292
5-bromo-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 64623899
2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(2,4,6-trimethylphenyl)ethanone
CID 63566486
N-[(4-bromothiophen-2-yl)methyl]-N,2,4,5-tetramethylfuran-3-carboxamide
CID 47288271
N-[(4-bromothiophen-2-yl)methyl]-N,3,5-trimethylaniline
CID 55193368
methyl 4-[(4-bromothiophen-2-yl)methyl-methylamino]pyrimidine-5-carboxylate
CID 114214244
2-[(4-bromothiophen-2-yl)methyl-methylamino]-N'-hydroxy-6-methylpyridine-3-carboximidamide
CID 76916146

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromothiophen-2-yl)methyl-methylamino]-5,6-dimethylpyridazine-4-carboxylic acid?
The IUPAC name of 3-[(4-bromothiophen-2-yl)methyl-methylamino]-5,6-dimethylpyridazine-4-carboxylic acid (CID 62703207) is 3-[(4-bromothiophen-2-yl)methyl-methylamino]-5,6-dimethylpyridazine-4-carboxylic acid.
What is the SMILES notation for 3-[(4-bromothiophen-2-yl)methyl-methylamino]-5,6-dimethylpyridazine-4-carboxylic acid?
The canonical SMILES for 3-[(4-bromothiophen-2-yl)methyl-methylamino]-5,6-dimethylpyridazine-4-carboxylic acid is Cc1nnc(N(C)Cc2cc(Br)cs2)c(C(=O)O)c1C.
What is the InChIKey of 3-[(4-bromothiophen-2-yl)methyl-methylamino]-5,6-dimethylpyridazine-4-carboxylic acid?
The InChIKey is URMDLJLGKJFYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2S/c1-7-8(2)15-16-12(11(7)13(18)19)17(3)5-10-4-9(14)6-20-10/h4,6H,5H2,1-3H3,(H,18,19).
What are the key properties of 3-[(4-bromothiophen-2-yl)methyl-methylamino]-5,6-dimethylpyridazine-4-carboxylic acid?
3-[(4-bromothiophen-2-yl)methyl-methylamino]-5,6-dimethylpyridazine-4-carboxylic acid has a molecular weight of 356.25 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromothiophen-2-yl)methyl-methylamino]-5,6-dimethylpyridazine-4-carboxylic acid is sourced from PubChem (CID 62703207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).