2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpyridine-4-carboxylic acid

C11H6F3N3O2S — CID 64584307

IUPAC2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(Sc2nccc(C(F)(F)F)n2)c1
InChIInChI=1S/C11H6F3N3O2S/c12-11(13,14)7-2-4-16-10(17-7)20-8-5-6(9(18)19)1-3-15-8/h1-5H,(H,18,19)
InChIKeyHDNPFSYDFBFHCE-UHFFFAOYSA-N
MW301.25 g/mol
LogP2.74
Rot. Bonds3

About 2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpyridine-4-carboxylic acid

2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpyridine-4-carboxylic acid (PubChem CID 64584307) has the molecular formula C11H6F3N3O2S and a molecular weight of 301.25 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpyridine-4-carboxylic acid
PubChem CID64584307
Molecular FormulaC11H6F3N3O2S
Molecular Weight301.25 g/mol
Exact Mass301.01
IUPAC Name2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(Sc2nccc(C(F)(F)F)n2)c1
InChIInChI=1S/C11H6F3N3O2S/c12-11(13,14)7-2-4-16-10(17-7)20-8-5-6(9(18)19)1-3-15-8/h1-5H,(H,18,19)
InChIKeyHDNPFSYDFBFHCE-UHFFFAOYSA-N
XLogP2.74
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpyridine-4-carboxylic acid?
The IUPAC name of 2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpyridine-4-carboxylic acid (CID 64584307) is 2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpyridine-4-carboxylic acid?
The canonical SMILES for 2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpyridine-4-carboxylic acid is O=C(O)c1ccnc(Sc2nccc(C(F)(F)F)n2)c1.
What is the InChIKey of 2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpyridine-4-carboxylic acid?
The InChIKey is HDNPFSYDFBFHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3N3O2S/c12-11(13,14)7-2-4-16-10(17-7)20-8-5-6(9(18)19)1-3-15-8/h1-5H,(H,18,19).
What are the key properties of 2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpyridine-4-carboxylic acid?
2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpyridine-4-carboxylic acid has a molecular weight of 301.25 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpyridine-4-carboxylic acid is sourced from PubChem (CID 64584307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).