2-[(3-chloro-2-pyridinyl)sulfanyl]-4-methylpyrimidine-5-carboxylic acid

C11H8ClN3O2S — CID 83183757

IUPAC2-[(3-chloro-2-pyridinyl)sulfanyl]-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(Sc2ncccc2Cl)ncc1C(=O)O
InChIInChI=1S/C11H8ClN3O2S/c1-6-7(10(16)17)5-14-11(15-6)18-9-8(12)3-2-4-13-9/h2-5H,1H3,(H,16,17)
InChIKeyYRFXNOAEZMHUNM-UHFFFAOYSA-N
MW281.72 g/mol
LogP2.68
Rot. Bonds3

About 2-[(3-chloro-2-pyridinyl)sulfanyl]-4-methylpyrimidine-5-carboxylic acid

2-[(3-chloro-2-pyridinyl)sulfanyl]-4-methylpyrimidine-5-carboxylic acid (PubChem CID 83183757) has the molecular formula C11H8ClN3O2S and a molecular weight of 281.72 g/mol. Its IUPAC name is 2-[(3-chloro-2-pyridinyl)sulfanyl]-4-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3-chloro-2-pyridinyl)sulfanyl]-4-methylpyrimidine-5-carboxylic acid
PubChem CID83183757
Molecular FormulaC11H8ClN3O2S
Molecular Weight281.72 g/mol
Exact Mass281.00
IUPAC Name2-[(3-chloro-2-pyridinyl)sulfanyl]-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(Sc2ncccc2Cl)ncc1C(=O)O
InChIInChI=1S/C11H8ClN3O2S/c1-6-7(10(16)17)5-14-11(15-6)18-9-8(12)3-2-4-13-9/h2-5H,1H3,(H,16,17)
InChIKeyYRFXNOAEZMHUNM-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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-pyridinyl)sulfanyl]-4-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(3-chloro-2-pyridinyl)sulfanyl]-4-methylpyrimidine-5-carboxylic acid (CID 83183757) is 2-[(3-chloro-2-pyridinyl)sulfanyl]-4-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(3-chloro-2-pyridinyl)sulfanyl]-4-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(3-chloro-2-pyridinyl)sulfanyl]-4-methylpyrimidine-5-carboxylic acid is Cc1nc(Sc2ncccc2Cl)ncc1C(=O)O.
What is the InChIKey of 2-[(3-chloro-2-pyridinyl)sulfanyl]-4-methylpyrimidine-5-carboxylic acid?
The InChIKey is YRFXNOAEZMHUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O2S/c1-6-7(10(16)17)5-14-11(15-6)18-9-8(12)3-2-4-13-9/h2-5H,1H3,(H,16,17).
What are the key properties of 2-[(3-chloro-2-pyridinyl)sulfanyl]-4-methylpyrimidine-5-carboxylic acid?
2-[(3-chloro-2-pyridinyl)sulfanyl]-4-methylpyrimidine-5-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 2-[(3-chloro-2-pyridinyl)sulfanyl]-4-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 83183757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).