2-[(4,6-dimethoxypyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid

C14H12F3N3O4S — CID 18755521

IUPAC2-[(4,6-dimethoxypyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCOc1cc(OC)nc(SCc2nc(C(F)(F)F)ccc2C(=O)O)n1
InChIInChI=1S/C14H12F3N3O4S/c1-23-10-5-11(24-2)20-13(19-10)25-6-8-7(12(21)22)3-4-9(18-8)14(15,16)17/h3-5H,6H2,1-2H3,(H,21,22)
InChIKeyJLIBHXODFVAWJX-UHFFFAOYSA-N
MW375.33 g/mol
LogP2.90
Rot. Bonds6

About 2-[(4,6-dimethoxypyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid

2-[(4,6-dimethoxypyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 18755521) has the molecular formula C14H12F3N3O4S and a molecular weight of 375.33 g/mol. Its IUPAC name is 2-[(4,6-dimethoxypyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4,6-dimethoxypyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID18755521
Molecular FormulaC14H12F3N3O4S
Molecular Weight375.33 g/mol
Exact Mass375.05
IUPAC Name2-[(4,6-dimethoxypyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCOc1cc(OC)nc(SCc2nc(C(F)(F)F)ccc2C(=O)O)n1
InChIInChI=1S/C14H12F3N3O4S/c1-23-10-5-11(24-2)20-13(19-10)25-6-8-7(12(21)22)3-4-9(18-8)14(15,16)17/h3-5H,6H2,1-2H3,(H,21,22)
InChIKeyJLIBHXODFVAWJX-UHFFFAOYSA-N
XLogP2.90
TPSA94.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethoxypyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-[(4,6-dimethoxypyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid (CID 18755521) is 2-[(4,6-dimethoxypyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(4,6-dimethoxypyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(4,6-dimethoxypyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid is COc1cc(OC)nc(SCc2nc(C(F)(F)F)ccc2C(=O)O)n1.
What is the InChIKey of 2-[(4,6-dimethoxypyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is JLIBHXODFVAWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O4S/c1-23-10-5-11(24-2)20-13(19-10)25-6-8-7(12(21)22)3-4-9(18-8)14(15,16)17/h3-5H,6H2,1-2H3,(H,21,22).
What are the key properties of 2-[(4,6-dimethoxypyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid?
2-[(4,6-dimethoxypyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 375.33 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethoxypyrimidin-2-yl)sulfanylmethyl]-6-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 18755521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).