5-bromo-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid

C13H12BrN3O2S — CID 65038907

IUPAC5-bromo-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid
SMILESCc1nc(Sc2ncc(Br)cc2C(=O)O)nc(C)c1C
InChIInChI=1S/C13H12BrN3O2S/c1-6-7(2)16-13(17-8(6)3)20-11-10(12(18)19)4-9(14)5-15-11/h4-5H,1-3H3,(H,18,19)
InChIKeyJDLIXHNSAVUNKL-UHFFFAOYSA-N
MW354.23 g/mol
LogP3.41
Rot. Bonds3

About 5-bromo-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid

5-bromo-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid (PubChem CID 65038907) has the molecular formula C13H12BrN3O2S and a molecular weight of 354.23 g/mol. Its IUPAC name is 5-bromo-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid
PubChem CID65038907
Molecular FormulaC13H12BrN3O2S
Molecular Weight354.23 g/mol
Exact Mass352.98
IUPAC Name5-bromo-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid
SMILESCc1nc(Sc2ncc(Br)cc2C(=O)O)nc(C)c1C
InChIInChI=1S/C13H12BrN3O2S/c1-6-7(2)16-13(17-8(6)3)20-11-10(12(18)19)4-9(14)5-15-11/h4-5H,1-3H3,(H,18,19)
InChIKeyJDLIXHNSAVUNKL-UHFFFAOYSA-N
XLogP3.41
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboxylic acid
CID 62000235
5-bromo-2-pyrimidin-2-ylsulfanylpyridine-3-carboxylic acid
CID 62000232
4-methyl-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpyrimidine-5-carboxylic acid
CID 83183839
6-methyl-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid
CID 81238533
5-bromo-2-(1,3-oxazol-2-ylsulfanyl)pyridine-3-carboxylic acid
CID 106921120
5-bromo-2-(2-methylbutylsulfanyl)pyridine-3-carboxylic acid
CID 107747337
2-[(5-bromo-3-methyl-2-pyridinyl)sulfanyl]benzoic acid
CID 79713427
5-amino-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbenzoic acid
CID 65043411
5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 116686660
2-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid
CID 43395315
2,6-dimethyl-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid
CID 81036968
5-bromo-2-methylsulfanylpyridine-3-carboxamide
CID 145411187

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 5-bromo-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid (CID 65038907) is 5-bromo-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 5-bromo-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 5-bromo-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid is Cc1nc(Sc2ncc(Br)cc2C(=O)O)nc(C)c1C.
What is the InChIKey of 5-bromo-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid?
The InChIKey is JDLIXHNSAVUNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2S/c1-6-7(2)16-13(17-8(6)3)20-11-10(12(18)19)4-9(14)5-15-11/h4-5H,1-3H3,(H,18,19).
What are the key properties of 5-bromo-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid?
5-bromo-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid has a molecular weight of 354.23 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 65038907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).