2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetic acid

C11H9N3O2S — CID 58904911

IUPAC2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetic acid
SMILESO=C(O)CSc1nccc(-c2ccccn2)n1
InChIInChI=1S/C11H9N3O2S/c15-10(16)7-17-11-13-6-4-9(14-11)8-3-1-2-5-12-8/h1-6H,7H2,(H,15,16)
InChIKeyUANCNASEXMNNGC-UHFFFAOYSA-N
MW247.28 g/mol
LogP1.72
Rot. Bonds4

About 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetic acid

2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetic acid (PubChem CID 58904911) has the molecular formula C11H9N3O2S and a molecular weight of 247.28 g/mol. Its IUPAC name is 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetic acid
PubChem CID58904911
Molecular FormulaC11H9N3O2S
Molecular Weight247.28 g/mol
Exact Mass247.04
IUPAC Name2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetic acid
SMILESO=C(O)CSc1nccc(-c2ccccn2)n1
InChIInChI=1S/C11H9N3O2S/c15-10(16)7-17-11-13-6-4-9(14-11)8-3-1-2-5-12-8/h1-6H,7H2,(H,15,16)
InChIKeyUANCNASEXMNNGC-UHFFFAOYSA-N
XLogP1.72
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetic acid (CID 58904911) is 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetic acid is O=C(O)CSc1nccc(-c2ccccn2)n1.
What is the InChIKey of 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetic acid?
The InChIKey is UANCNASEXMNNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2S/c15-10(16)7-17-11-13-6-4-9(14-11)8-3-1-2-5-12-8/h1-6H,7H2,(H,15,16).
What are the key properties of 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetic acid?
2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetic acid has a molecular weight of 247.28 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetic acid is sourced from PubChem (CID 58904911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).