5-bromo-2-pyrimidin-2-ylsulfanylpyridine-3-carboxylic acid

C10H6BrN3O2S — CID 62000232

IUPAC5-bromo-2-pyrimidin-2-ylsulfanylpyridine-3-carboxylic acid
SMILESO=C(O)c1cc(Br)cnc1Sc1ncccn1
InChIInChI=1S/C10H6BrN3O2S/c11-6-4-7(9(15)16)8(14-5-6)17-10-12-2-1-3-13-10/h1-5H,(H,15,16)
InChIKeyXWGUFVHTKIUUJG-UHFFFAOYSA-N
MW312.15 g/mol
LogP2.48
Rot. Bonds3

About 5-bromo-2-pyrimidin-2-ylsulfanylpyridine-3-carboxylic acid

5-bromo-2-pyrimidin-2-ylsulfanylpyridine-3-carboxylic acid (PubChem CID 62000232) has the molecular formula C10H6BrN3O2S and a molecular weight of 312.15 g/mol. Its IUPAC name is 5-bromo-2-pyrimidin-2-ylsulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-pyrimidin-2-ylsulfanylpyridine-3-carboxylic acid
PubChem CID62000232
Molecular FormulaC10H6BrN3O2S
Molecular Weight312.15 g/mol
Exact Mass310.94
IUPAC Name5-bromo-2-pyrimidin-2-ylsulfanylpyridine-3-carboxylic acid
SMILESO=C(O)c1cc(Br)cnc1Sc1ncccn1
InChIInChI=1S/C10H6BrN3O2S/c11-6-4-7(9(15)16)8(14-5-6)17-10-12-2-1-3-13-10/h1-5H,(H,15,16)
InChIKeyXWGUFVHTKIUUJG-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 5-bromo-2-pyrimidin-2-ylsulfanylpyridine-3-carboxylic acid?
The IUPAC name of 5-bromo-2-pyrimidin-2-ylsulfanylpyridine-3-carboxylic acid (CID 62000232) is 5-bromo-2-pyrimidin-2-ylsulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 5-bromo-2-pyrimidin-2-ylsulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 5-bromo-2-pyrimidin-2-ylsulfanylpyridine-3-carboxylic acid is O=C(O)c1cc(Br)cnc1Sc1ncccn1.
What is the InChIKey of 5-bromo-2-pyrimidin-2-ylsulfanylpyridine-3-carboxylic acid?
The InChIKey is XWGUFVHTKIUUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrN3O2S/c11-6-4-7(9(15)16)8(14-5-6)17-10-12-2-1-3-13-10/h1-5H,(H,15,16).
What are the key properties of 5-bromo-2-pyrimidin-2-ylsulfanylpyridine-3-carboxylic acid?
5-bromo-2-pyrimidin-2-ylsulfanylpyridine-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 5-bromo-2-pyrimidin-2-ylsulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 62000232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).