5-chloro-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-4-carboxylic acid

C12H10ClN3O2S — CID 114920125

IUPAC5-chloro-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-4-carboxylic acid
SMILESCc1cc(C)nc(Sc2cc(C(=O)O)c(Cl)cn2)n1
InChIInChI=1S/C12H10ClN3O2S/c1-6-3-7(2)16-12(15-6)19-10-4-8(11(17)18)9(13)5-14-10/h3-5H,1-2H3,(H,17,18)
InChIKeyKEGAUCHTVRKAAU-UHFFFAOYSA-N
MW295.75 g/mol
LogP2.99
Rot. Bonds3

About 5-chloro-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-4-carboxylic acid

5-chloro-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-4-carboxylic acid (PubChem CID 114920125) has the molecular formula C12H10ClN3O2S and a molecular weight of 295.75 g/mol. Its IUPAC name is 5-chloro-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-4-carboxylic acid
PubChem CID114920125
Molecular FormulaC12H10ClN3O2S
Molecular Weight295.75 g/mol
Exact Mass295.02
IUPAC Name5-chloro-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-4-carboxylic acid
SMILESCc1cc(C)nc(Sc2cc(C(=O)O)c(Cl)cn2)n1
InChIInChI=1S/C12H10ClN3O2S/c1-6-3-7(2)16-12(15-6)19-10-4-8(11(17)18)9(13)5-14-10/h3-5H,1-2H3,(H,17,18)
InChIKeyKEGAUCHTVRKAAU-UHFFFAOYSA-N
XLogP2.99
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-2-(4,6-diaminopyrimidin-2-yl)sulfanylpyridine-4-carboxylic acid
CID 114920118
5-chloro-2-naphthalen-2-ylsulfanylpyridine-4-carboxylic acid
CID 114920104
5-chloro-2-(2-methylfuran-3-yl)sulfanylpyridine-4-carboxylic acid
CID 107779233
3-chloro-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-4-carboxylic acid
CID 107063739
5-chloro-2-(1H-indol-2-ylsulfanyl)pyridine-4-carboxylic acid
CID 114920158
5-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)pyridine-4-carboxylic acid
CID 114920084
5-chloro-2-[(3,5-dimethylphenyl)methylsulfanyl]pyridine-4-carboxylic acid
CID 114920159
5-chloro-2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-4-carboxylic acid
CID 114920144
2-butan-2-ylsulfanyl-5-chloropyridine-4-carboxylic acid
CID 114920088
5-chloro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid
CID 137013138
2-amino-5-(4,6-dimethylpyrimidin-2-yl)sulfanylbenzoic acid
CID 62303956
2-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid
CID 43395315

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-4-carboxylic acid?
The IUPAC name of 5-chloro-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-4-carboxylic acid (CID 114920125) is 5-chloro-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-4-carboxylic acid.
What is the SMILES notation for 5-chloro-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-4-carboxylic acid?
The canonical SMILES for 5-chloro-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-4-carboxylic acid is Cc1cc(C)nc(Sc2cc(C(=O)O)c(Cl)cn2)n1.
What is the InChIKey of 5-chloro-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-4-carboxylic acid?
The InChIKey is KEGAUCHTVRKAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O2S/c1-6-3-7(2)16-12(15-6)19-10-4-8(11(17)18)9(13)5-14-10/h3-5H,1-2H3,(H,17,18).
What are the key properties of 5-chloro-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-4-carboxylic acid?
5-chloro-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-4-carboxylic acid has a molecular weight of 295.75 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-4-carboxylic acid is sourced from PubChem (CID 114920125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).