2-(4-cyanopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid

C11H6N4O2S — CID 107548795

IUPAC2-(4-cyanopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid
SMILESN#Cc1ccnc(Sc2ncccc2C(=O)O)n1
InChIInChI=1S/C11H6N4O2S/c12-6-7-3-5-14-11(15-7)18-9-8(10(16)17)2-1-4-13-9/h1-5H,(H,16,17)
InChIKeyKKYAKYCYNVIUBQ-UHFFFAOYSA-N
MW258.26 g/mol
LogP1.59
Rot. Bonds3

About 2-(4-cyanopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid

2-(4-cyanopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid (PubChem CID 107548795) has the molecular formula C11H6N4O2S and a molecular weight of 258.26 g/mol. Its IUPAC name is 2-(4-cyanopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-cyanopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid
PubChem CID107548795
Molecular FormulaC11H6N4O2S
Molecular Weight258.26 g/mol
Exact Mass258.02
IUPAC Name2-(4-cyanopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid
SMILESN#Cc1ccnc(Sc2ncccc2C(=O)O)n1
InChIInChI=1S/C11H6N4O2S/c12-6-7-3-5-14-11(15-7)18-9-8(10(16)17)2-1-4-13-9/h1-5H,(H,16,17)
InChIKeyKKYAKYCYNVIUBQ-UHFFFAOYSA-N
XLogP1.59
TPSA99.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(6-cyano-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 64588756
2-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid
CID 43395315
2-pyridin-2-ylsulfanylpyrimidine-4-carbonitrile
CID 107551327
2-(2-hydroxyphenyl)sulfanylpyrimidine-4-carbonitrile
CID 107552913
2-[(3-carbamoyl-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 24694206
2-[(5-cyano-3-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 103470136
2-(trisulfanyl)pyridine-3-carboxylic acid
CID 129081855
3-chloro-2-pyrimidin-2-ylsulfanylpyridine-4-carboxylic acid
CID 107063696
2-pyridazin-3-ylsulfanylpyridine-3-carboxylic acid
CID 62482824
6-methyl-2-pyrimidin-2-ylsulfanylpyridine-3-carboxylic acid
CID 62701272
2-[(3-chloro-2-pyridinyl)sulfanyl]pyrimidine-4-carboxylic acid
CID 107555254
2-(2-methylphenyl)sulfanylpyridine-3-carboxylic acid
CID 11644442

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-(4-cyanopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid (CID 107548795) is 2-(4-cyanopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-(4-cyanopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-(4-cyanopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid is N#Cc1ccnc(Sc2ncccc2C(=O)O)n1.
What is the InChIKey of 2-(4-cyanopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid?
The InChIKey is KKYAKYCYNVIUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N4O2S/c12-6-7-3-5-14-11(15-7)18-9-8(10(16)17)2-1-4-13-9/h1-5H,(H,16,17).
What are the key properties of 2-(4-cyanopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid?
2-(4-cyanopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid has a molecular weight of 258.26 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanopyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 107548795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).