5-chloro-2-(pyridin-4-ylmethylsulfanyl)pyrimidine-4-carboxylic acid

C11H8ClN3O2S — CID 16772623

IUPAC5-chloro-2-(pyridin-4-ylmethylsulfanyl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(SCc2ccncc2)ncc1Cl
InChIInChI=1S/C11H8ClN3O2S/c12-8-5-14-11(15-9(8)10(16)17)18-6-7-1-3-13-4-2-7/h1-5H,6H2,(H,16,17)
InChIKeyRISSIVJAEROGLY-UHFFFAOYSA-N
MW281.72 g/mol
LogP2.52
Rot. Bonds4

About 5-chloro-2-(pyridin-4-ylmethylsulfanyl)pyrimidine-4-carboxylic acid

5-chloro-2-(pyridin-4-ylmethylsulfanyl)pyrimidine-4-carboxylic acid (PubChem CID 16772623) has the molecular formula C11H8ClN3O2S and a molecular weight of 281.72 g/mol. Its IUPAC name is 5-chloro-2-(pyridin-4-ylmethylsulfanyl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-2-(pyridin-4-ylmethylsulfanyl)pyrimidine-4-carboxylic acid
PubChem CID16772623
Molecular FormulaC11H8ClN3O2S
Molecular Weight281.72 g/mol
Exact Mass281.00
IUPAC Name5-chloro-2-(pyridin-4-ylmethylsulfanyl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(SCc2ccncc2)ncc1Cl
InChIInChI=1S/C11H8ClN3O2S/c12-8-5-14-11(15-9(8)10(16)17)18-6-7-1-3-13-4-2-7/h1-5H,6H2,(H,16,17)
InChIKeyRISSIVJAEROGLY-UHFFFAOYSA-N
XLogP2.52
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.72
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(pyridin-4-ylmethylsulfanyl)pyrimidine-4-carboxylic acid?
The IUPAC name of 5-chloro-2-(pyridin-4-ylmethylsulfanyl)pyrimidine-4-carboxylic acid (CID 16772623) is 5-chloro-2-(pyridin-4-ylmethylsulfanyl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-chloro-2-(pyridin-4-ylmethylsulfanyl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-chloro-2-(pyridin-4-ylmethylsulfanyl)pyrimidine-4-carboxylic acid is O=C(O)c1nc(SCc2ccncc2)ncc1Cl.
What is the InChIKey of 5-chloro-2-(pyridin-4-ylmethylsulfanyl)pyrimidine-4-carboxylic acid?
The InChIKey is RISSIVJAEROGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O2S/c12-8-5-14-11(15-9(8)10(16)17)18-6-7-1-3-13-4-2-7/h1-5H,6H2,(H,16,17).
What are the key properties of 5-chloro-2-(pyridin-4-ylmethylsulfanyl)pyrimidine-4-carboxylic acid?
5-chloro-2-(pyridin-4-ylmethylsulfanyl)pyrimidine-4-carboxylic acid has a molecular weight of 281.72 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(pyridin-4-ylmethylsulfanyl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 16772623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).