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

C12H10ClN3O2S — CID 107063739

IUPAC3-chloro-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-4-carboxylic acid
SMILESCc1cc(C)nc(Sc2nccc(C(=O)O)c2Cl)n1
InChIInChI=1S/C12H10ClN3O2S/c1-6-5-7(2)16-12(15-6)19-10-9(13)8(11(17)18)3-4-14-10/h3-5H,1-2H3,(H,17,18)
InChIKeyTZPHYPDFAAMCIL-UHFFFAOYSA-N
MW295.75 g/mol
LogP2.99
Rot. Bonds3

About 3-chloro-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-4-carboxylic acid

3-chloro-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-4-carboxylic acid (PubChem CID 107063739) has the molecular formula C12H10ClN3O2S and a molecular weight of 295.75 g/mol. Its IUPAC name is 3-chloro-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-chloro-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-4-carboxylic acid
PubChem CID107063739
Molecular FormulaC12H10ClN3O2S
Molecular Weight295.75 g/mol
Exact Mass295.02
IUPAC Name3-chloro-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-4-carboxylic acid
SMILESCc1cc(C)nc(Sc2nccc(C(=O)O)c2Cl)n1
InChIInChI=1S/C12H10ClN3O2S/c1-6-5-7(2)16-12(15-6)19-10-9(13)8(11(17)18)3-4-14-10/h3-5H,1-2H3,(H,17,18)
InChIKeyTZPHYPDFAAMCIL-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

3-chloro-2-pyrimidin-2-ylsulfanylpyridine-4-carboxylic acid
CID 107063696
2-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid
CID 43395315
2-tert-butylsulfanyl-3-chloropyridine-4-carboxylic acid
CID 107063650
3-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)pyridine-4-carboxylic acid
CID 107063707
5-chloro-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-4-carboxylic acid
CID 114920125
3-chloro-2-(1H-indol-2-ylsulfanyl)pyridine-4-carboxylic acid
CID 107063811
2-amino-5-(4,6-dimethylpyrimidin-2-yl)sulfanylbenzoic acid
CID 62303956
3-chloro-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxylic acid
CID 136739901
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-3-fluoropyridine-4-carboxylic acid
CID 105382801
6-methyl-2-(4-methylpyrimidin-2-yl)sulfanylpyrimidine-4-carboxylic acid
CID 107555192
2-methyl-4-(4-methylpyrimidin-2-yl)sulfanylbenzoic acid
CID 81293892
3-chloro-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-4-carboxylic acid
CID 107063673

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-4-carboxylic acid?
The IUPAC name of 3-chloro-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-4-carboxylic acid (CID 107063739) is 3-chloro-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-4-carboxylic acid.
What is the SMILES notation for 3-chloro-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-4-carboxylic acid?
The canonical SMILES for 3-chloro-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-4-carboxylic acid is Cc1cc(C)nc(Sc2nccc(C(=O)O)c2Cl)n1.
What is the InChIKey of 3-chloro-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-4-carboxylic acid?
The InChIKey is TZPHYPDFAAMCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O2S/c1-6-5-7(2)16-12(15-6)19-10-9(13)8(11(17)18)3-4-14-10/h3-5H,1-2H3,(H,17,18).
What are the key properties of 3-chloro-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-4-carboxylic acid?
3-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 3-chloro-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpyridine-4-carboxylic acid is sourced from PubChem (CID 107063739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).