2-pyrimidin-4-ylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid

C11H6F3N3O2S — CID 79879129

IUPAC2-pyrimidin-4-ylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(C(F)(F)F)nc1Sc1ccncn1
InChIInChI=1S/C11H6F3N3O2S/c12-11(13,14)7-2-1-6(10(18)19)9(17-7)20-8-3-4-15-5-16-8/h1-5H,(H,18,19)
InChIKeyQZZDDVFQERDLAS-UHFFFAOYSA-N
MW301.25 g/mol
LogP2.74
Rot. Bonds3

About 2-pyrimidin-4-ylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid

2-pyrimidin-4-ylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 79879129) has the molecular formula C11H6F3N3O2S and a molecular weight of 301.25 g/mol. Its IUPAC name is 2-pyrimidin-4-ylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-pyrimidin-4-ylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID79879129
Molecular FormulaC11H6F3N3O2S
Molecular Weight301.25 g/mol
Exact Mass301.01
IUPAC Name2-pyrimidin-4-ylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(C(F)(F)F)nc1Sc1ccncn1
InChIInChI=1S/C11H6F3N3O2S/c12-11(13,14)7-2-1-6(10(18)19)9(17-7)20-8-3-4-15-5-16-8/h1-5H,(H,18,19)
InChIKeyQZZDDVFQERDLAS-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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Related Compounds

3-[4-(Trifluoromethyl)pyrimidin-2-yl]sulfanylbenzoic acid
CID 64584498
Methyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808194
Benzyl 2-pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 2808204
Methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidin-2-ylsulfanylmethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 22668789
Methyl 2-(difluoromethyl)-4-(2-methylpropyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylate
CID 22668850
2-(Difluoromethyl)-4-[(2-methylsulfanylpyrimidin-4-yl)methyl]-6-(trifluoromethyl)pyridine-3,5-dicarboxylic acid
CID 69881089
2-(Difluoromethyl)-4-(2-methylpropyl)-5-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 91065409
2-(Difluoromethyl)-4-(2-methylpropyl)-5-(pyrimidin-2-ylsulfanylmethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 91271735
2-(5-Fluoropyrimidin-4-yl)pyridine-3-carboxylic acid
CID 155343855
2-[(2-Amino-3-pyridinyl)methylamino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 176931362
2-[[5-(Trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-3-carboxylic acid
CID 28369421
6-[[5-(Trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-3-carboxylic acid
CID 28401399

Frequently Asked Questions

What is the IUPAC name of 2-pyrimidin-4-ylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-pyrimidin-4-ylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid (CID 79879129) is 2-pyrimidin-4-ylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-pyrimidin-4-ylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-pyrimidin-4-ylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid is O=C(O)c1ccc(C(F)(F)F)nc1Sc1ccncn1.
What is the InChIKey of 2-pyrimidin-4-ylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is QZZDDVFQERDLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3N3O2S/c12-11(13,14)7-2-1-6(10(18)19)9(17-7)20-8-3-4-15-5-16-8/h1-5H,(H,18,19).
What are the key properties of 2-pyrimidin-4-ylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid?
2-pyrimidin-4-ylsulfanyl-6-(trifluoromethyl)pyridine-3-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-pyrimidin-4-ylsulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 79879129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).