methyl 2-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate

C13H10F3N3O2S — CID 1475715

IUPACmethyl 2-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate
SMILESCOC(=O)CSc1cc(C(F)(F)F)nc(-c2ccccn2)n1
InChIInChI=1S/C13H10F3N3O2S/c1-21-11(20)7-22-10-6-9(13(14,15)16)18-12(19-10)8-4-2-3-5-17-8/h2-6H,7H2,1H3
InChIKeyUGMLAKAURKMFCH-UHFFFAOYSA-N
MW329.30 g/mol
LogP2.82
Rot. Bonds4

About methyl 2-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate

methyl 2-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate (PubChem CID 1475715) has the molecular formula C13H10F3N3O2S and a molecular weight of 329.30 g/mol. Its IUPAC name is methyl 2-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate
PubChem CID1475715
Molecular FormulaC13H10F3N3O2S
Molecular Weight329.30 g/mol
Exact Mass329.04
IUPAC Namemethyl 2-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate
SMILESCOC(=O)CSc1cc(C(F)(F)F)nc(-c2ccccn2)n1
InChIInChI=1S/C13H10F3N3O2S/c1-21-11(20)7-22-10-6-9(13(14,15)16)18-12(19-10)8-4-2-3-5-17-8/h2-6H,7H2,1H3
InChIKeyUGMLAKAURKMFCH-UHFFFAOYSA-N
XLogP2.82
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-{[2-(2-Pyridinyl)-6-(trifluoromethyl)-4-pyrimidinyl]sulfanyl}acetic acid
CID 1475721
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-{[4-(2-thienyl)-2-pyrimidinyl]sulfanyl}acetate
CID 3804988
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
1-(4-(2-Fluorophenyl)piperazin-1-yl)-2-((2-methyl-6-(pyridin-2-yl)pyrimidin-4-yl)thio)ethanone
CID 49662174

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate?
The IUPAC name of methyl 2-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate (CID 1475715) is methyl 2-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate is COC(=O)CSc1cc(C(F)(F)F)nc(-c2ccccn2)n1.
What is the InChIKey of methyl 2-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate?
The InChIKey is UGMLAKAURKMFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O2S/c1-21-11(20)7-22-10-6-9(13(14,15)16)18-12(19-10)8-4-2-3-5-17-8/h2-6H,7H2,1H3.
What are the key properties of methyl 2-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate?
methyl 2-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate has a molecular weight of 329.30 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate is sourced from PubChem (CID 1475715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).