ethyl 2-[4-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-yl]sulfanylacetate

C14H12F3N3O2S — CID 58904875

IUPACethyl 2-[4-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nccc(-c2ccc(C(F)(F)F)cn2)n1
InChIInChI=1S/C14H12F3N3O2S/c1-2-22-12(21)8-23-13-18-6-5-11(20-13)10-4-3-9(7-19-10)14(15,16)17/h3-7H,2,8H2,1H3
InChIKeyIQMZHJDQNYIOIC-UHFFFAOYSA-N
MW343.33 g/mol
LogP3.21
Rot. Bonds5

About ethyl 2-[4-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-yl]sulfanylacetate

ethyl 2-[4-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-yl]sulfanylacetate (PubChem CID 58904875) has the molecular formula C14H12F3N3O2S and a molecular weight of 343.33 g/mol. Its IUPAC name is ethyl 2-[4-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[4-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-yl]sulfanylacetate
PubChem CID58904875
Molecular FormulaC14H12F3N3O2S
Molecular Weight343.33 g/mol
Exact Mass343.06
IUPAC Nameethyl 2-[4-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nccc(-c2ccc(C(F)(F)F)cn2)n1
InChIInChI=1S/C14H12F3N3O2S/c1-2-22-12(21)8-23-13-18-6-5-11(20-13)10-4-3-9(7-19-10)14(15,16)17/h3-7H,2,8H2,1H3
InChIKeyIQMZHJDQNYIOIC-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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[4-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-yl]sulfanylacetate (CID 58904875) is ethyl 2-[4-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[4-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[4-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-yl]sulfanylacetate is CCOC(=O)CSc1nccc(-c2ccc(C(F)(F)F)cn2)n1.
What is the InChIKey of ethyl 2-[4-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-yl]sulfanylacetate?
The InChIKey is IQMZHJDQNYIOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O2S/c1-2-22-12(21)8-23-13-18-6-5-11(20-13)10-4-3-9(7-19-10)14(15,16)17/h3-7H,2,8H2,1H3.
What are the key properties of ethyl 2-[4-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-yl]sulfanylacetate?
ethyl 2-[4-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-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-[4-[5-(trifluoromethyl)-2-pyridinyl]pyrimidin-2-yl]sulfanylacetate is sourced from PubChem (CID 58904875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).