6-(5-bromopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid

C10H6BrN3O2S — CID 55251280

IUPAC6-(5-bromopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(Sc2ncc(Br)cn2)nc1
InChIInChI=1S/C10H6BrN3O2S/c11-7-4-13-10(14-5-7)17-8-2-1-6(3-12-8)9(15)16/h1-5H,(H,15,16)
InChIKeyOHOLXSARVVYXAJ-UHFFFAOYSA-N
MW312.15 g/mol
LogP2.48
Rot. Bonds3

About 6-(5-bromopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid

6-(5-bromopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid (PubChem CID 55251280) has the molecular formula C10H6BrN3O2S and a molecular weight of 312.15 g/mol. Its IUPAC name is 6-(5-bromopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(5-bromopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid
PubChem CID55251280
Molecular FormulaC10H6BrN3O2S
Molecular Weight312.15 g/mol
Exact Mass310.94
IUPAC Name6-(5-bromopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(Sc2ncc(Br)cn2)nc1
InChIInChI=1S/C10H6BrN3O2S/c11-7-4-13-10(14-5-7)17-8-2-1-6(3-12-8)9(15)16/h1-5H,(H,15,16)
InChIKeyOHOLXSARVVYXAJ-UHFFFAOYSA-N
XLogP2.48
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.15
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(5-bromopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 6-(5-bromopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid (CID 55251280) is 6-(5-bromopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-(5-bromopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 6-(5-bromopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid is O=C(O)c1ccc(Sc2ncc(Br)cn2)nc1.
What is the InChIKey of 6-(5-bromopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid?
The InChIKey is OHOLXSARVVYXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrN3O2S/c11-7-4-13-10(14-5-7)17-8-2-1-6(3-12-8)9(15)16/h1-5H,(H,15,16).
What are the key properties of 6-(5-bromopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid?
6-(5-bromopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid has a molecular weight of 312.15 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 55251280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).