2-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetic acid

C12H8F3N3O2S — CID 1475721

IUPAC2-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetic acid
SMILESO=C(O)CSc1cc(C(F)(F)F)nc(-c2ccccn2)n1
InChIInChI=1S/C12H8F3N3O2S/c13-12(14,15)8-5-9(21-6-10(19)20)18-11(17-8)7-3-1-2-4-16-7/h1-5H,6H2,(H,19,20)
InChIKeyOLBQCQTXZIJZSQ-UHFFFAOYSA-N
MW315.28 g/mol
LogP2.73
Rot. Bonds4

About 2-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetic acid

2-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetic acid (PubChem CID 1475721) has the molecular formula C12H8F3N3O2S and a molecular weight of 315.28 g/mol. Its IUPAC name is 2-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetic acid
PubChem CID1475721
Molecular FormulaC12H8F3N3O2S
Molecular Weight315.28 g/mol
Exact Mass315.03
IUPAC Name2-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetic acid
SMILESO=C(O)CSc1cc(C(F)(F)F)nc(-c2ccccn2)n1
InChIInChI=1S/C12H8F3N3O2S/c13-12(14,15)8-5-9(21-6-10(19)20)18-11(17-8)7-3-1-2-4-16-7/h1-5H,6H2,(H,19,20)
InChIKeyOLBQCQTXZIJZSQ-UHFFFAOYSA-N
XLogP2.73
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(Phenylsulfanyl)-2-(2-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 1473292
Ethyl 2-{[2-(2-pyridinyl)-6-(trifluoromethyl)-4-pyrimidinyl]sulfanyl}acetate
CID 1475726
N-(4,6-dimethylpyrimidin-2-yl)-2-pyridin-2-ylsulfanylacetamide
CID 888679
Methyl 2-{[2-(2-pyridinyl)-6-(trifluoromethyl)-4-pyrimidinyl]sulfanyl}acetate
CID 1475715
4-(3,4-Difluorophenylthio)-2-(pyridin-2-yl)pyrimidine
CID 11370077
Ethyl 2-((5-methoxy-2-(2-pyridinyl)-4-pyrimidinyl)sulfanyl)acetate
CID 1470716
4-(2-Propynylsulfanyl)-2-(2-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 3758464
Ethyl 2-{[5-methoxy-2-(2-pyridinyl)-4-pyrimidinyl]sulfanyl}propanoate
CID 3769681
Ethyl 2-[6-(methylsulfonylmethyl)-2-pyridin-2-ylpyrimidin-4-yl]sulfanylacetate
CID 3803290
4-Benzylsulfanyl-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidine
CID 70693492
2-Pyridin-2-ylsulfanyl-4-(trifluoromethyl)pyrimidine
CID 51033319
2-{[4-(Pyridin-2-yl)pyrimidin-2-yl]sulfanyl}acetic acid
CID 58904911

Frequently Asked Questions

What is the IUPAC name of 2-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetic acid?
The IUPAC name of 2-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetic acid (CID 1475721) is 2-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetic acid?
The canonical SMILES for 2-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetic acid is O=C(O)CSc1cc(C(F)(F)F)nc(-c2ccccn2)n1.
What is the InChIKey of 2-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetic acid?
The InChIKey is OLBQCQTXZIJZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O2S/c13-12(14,15)8-5-9(21-6-10(19)20)18-11(17-8)7-3-1-2-4-16-7/h1-5H,6H2,(H,19,20).
What are the key properties of 2-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetic acid?
2-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetic acid has a molecular weight of 315.28 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetic acid is sourced from PubChem (CID 1475721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).