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

C14H12F3N3O2S — CID 1475726

IUPACethyl 2-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate
SMILESCCOC(=O)CSc1cc(C(F)(F)F)nc(-c2ccccn2)n1
InChIInChI=1S/C14H12F3N3O2S/c1-2-22-12(21)8-23-11-7-10(14(15,16)17)19-13(20-11)9-5-3-4-6-18-9/h3-7H,2,8H2,1H3
InChIKeyTWAZXSRZEIDUIP-UHFFFAOYSA-N
MW343.33 g/mol
LogP3.21
Rot. Bonds5

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

ethyl 2-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate (PubChem CID 1475726) has the molecular formula C14H12F3N3O2S and a molecular weight of 343.33 g/mol. Its IUPAC name is ethyl 2-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate
PubChem CID1475726
Molecular FormulaC14H12F3N3O2S
Molecular Weight343.33 g/mol
Exact Mass343.06
IUPAC Nameethyl 2-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate
SMILESCCOC(=O)CSc1cc(C(F)(F)F)nc(-c2ccccn2)n1
InChIInChI=1S/C14H12F3N3O2S/c1-2-22-12(21)8-23-11-7-10(14(15,16)17)19-13(20-11)9-5-3-4-6-18-9/h3-7H,2,8H2,1H3
InChIKeyTWAZXSRZEIDUIP-UHFFFAOYSA-N
XLogP3.21
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
Methyl 2-{[4-(2-thienyl)-2-pyrimidinyl]sulfanyl}acetate
CID 3804988
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 ethyl 2-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate (CID 1475726) is ethyl 2-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate is CCOC(=O)CSc1cc(C(F)(F)F)nc(-c2ccccn2)n1.
What is the InChIKey of ethyl 2-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate?
The InChIKey is TWAZXSRZEIDUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O2S/c1-2-22-12(21)8-23-11-7-10(14(15,16)17)19-13(20-11)9-5-3-4-6-18-9/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 2-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate?
ethyl 2-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate has a molecular weight of 343.33 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanylacetate is sourced from PubChem (CID 1475726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).