ethanol;4-ethoxy-2-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine

C16H19F3N2O3S — CID 67739821

IUPACethanol;4-ethoxy-2-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine
SMILESCCO.CCOc1cc(Oc2cccc(C(F)(F)F)c2)nc(SC)n1
InChIInChI=1S/C14H13F3N2O2S.C2H6O/c1-3-20-11-8-12(19-13(18-11)22-2)21-10-6-4-5-9(7-10)14(15,16)17;1-2-3/h4-8H,3H2,1-2H3;3H,2H2,1H3
InChIKeyLJOGAKLHHPCIID-UHFFFAOYSA-N
MW376.40 g/mol
LogP4.41
Rot. Bonds5

About ethanol;4-ethoxy-2-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine

ethanol;4-ethoxy-2-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine (PubChem CID 67739821) has the molecular formula C16H19F3N2O3S and a molecular weight of 376.40 g/mol. Its IUPAC name is ethanol;4-ethoxy-2-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine.

Molecular Properties

Compound Nameethanol;4-ethoxy-2-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine
PubChem CID67739821
Molecular FormulaC16H19F3N2O3S
Molecular Weight376.40 g/mol
Exact Mass376.11
IUPAC Nameethanol;4-ethoxy-2-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine
SMILESCCO.CCOc1cc(Oc2cccc(C(F)(F)F)c2)nc(SC)n1
InChIInChI=1S/C14H13F3N2O2S.C2H6O/c1-3-20-11-8-12(19-13(18-11)22-2)21-10-6-4-5-9(7-10)14(15,16)17;1-2-3/h4-8H,3H2,1-2H3;3H,2H2,1H3
InChIKeyLJOGAKLHHPCIID-UHFFFAOYSA-N
XLogP4.41
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethanol;4-ethoxy-2-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine?
The IUPAC name of ethanol;4-ethoxy-2-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine (CID 67739821) is ethanol;4-ethoxy-2-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine.
What is the SMILES notation for ethanol;4-ethoxy-2-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine?
The canonical SMILES for ethanol;4-ethoxy-2-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine is CCO.CCOc1cc(Oc2cccc(C(F)(F)F)c2)nc(SC)n1.
What is the InChIKey of ethanol;4-ethoxy-2-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine?
The InChIKey is LJOGAKLHHPCIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2S.C2H6O/c1-3-20-11-8-12(19-13(18-11)22-2)21-10-6-4-5-9(7-10)14(15,16)17;1-2-3/h4-8H,3H2,1-2H3;3H,2H2,1H3.
What are the key properties of ethanol;4-ethoxy-2-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine?
ethanol;4-ethoxy-2-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine has a molecular weight of 376.40 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;4-ethoxy-2-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine is sourced from PubChem (CID 67739821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).