6-chloro-2-(5-methylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid

C11H8ClN3O2S — CID 63379996

IUPAC6-chloro-2-(5-methylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid
SMILESCc1cnc(Sc2nc(Cl)ccc2C(=O)O)nc1
InChIInChI=1S/C11H8ClN3O2S/c1-6-4-13-11(14-5-6)18-9-7(10(16)17)2-3-8(12)15-9/h2-5H,1H3,(H,16,17)
InChIKeyRQNXCWYXOREHNW-UHFFFAOYSA-N
MW281.72 g/mol
LogP2.68
Rot. Bonds3

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

6-chloro-2-(5-methylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid (PubChem CID 63379996) has the molecular formula C11H8ClN3O2S and a molecular weight of 281.72 g/mol. Its IUPAC name is 6-chloro-2-(5-methylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-(5-methylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid
PubChem CID63379996
Molecular FormulaC11H8ClN3O2S
Molecular Weight281.72 g/mol
Exact Mass281.00
IUPAC Name6-chloro-2-(5-methylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid
SMILESCc1cnc(Sc2nc(Cl)ccc2C(=O)O)nc1
InChIInChI=1S/C11H8ClN3O2S/c1-6-4-13-11(14-5-6)18-9-7(10(16)17)2-3-8(12)15-9/h2-5H,1H3,(H,16,17)
InChIKeyRQNXCWYXOREHNW-UHFFFAOYSA-N
XLogP2.68
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.72
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(5-methylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 6-chloro-2-(5-methylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid (CID 63379996) is 6-chloro-2-(5-methylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-chloro-2-(5-methylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 6-chloro-2-(5-methylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid is Cc1cnc(Sc2nc(Cl)ccc2C(=O)O)nc1.
What is the InChIKey of 6-chloro-2-(5-methylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid?
The InChIKey is RQNXCWYXOREHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O2S/c1-6-4-13-11(14-5-6)18-9-7(10(16)17)2-3-8(12)15-9/h2-5H,1H3,(H,16,17).
What are the key properties of 6-chloro-2-(5-methylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid?
6-chloro-2-(5-methylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid has a molecular weight of 281.72 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(5-methylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 63379996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).