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

C14H13F3N2O2S — CID 19693868

IUPAC4-ethoxy-2-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine
SMILESCCOc1cc(Oc2cccc(C(F)(F)F)c2)nc(SC)n1
InChIInChI=1S/C14H13F3N2O2S/c1-3-20-11-8-12(19-13(18-11)22-2)21-10-6-4-5-9(7-10)14(15,16)17/h4-8H,3H2,1-2H3
InChIKeyIKTBHDVLJUXRPF-UHFFFAOYSA-N
MW330.33 g/mol
LogP4.41
Rot. Bonds5

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

4-ethoxy-2-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine (PubChem CID 19693868) has the molecular formula C14H13F3N2O2S and a molecular weight of 330.33 g/mol. Its IUPAC name is 4-ethoxy-2-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine.

Molecular Properties

Compound Name4-ethoxy-2-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine
PubChem CID19693868
Molecular FormulaC14H13F3N2O2S
Molecular Weight330.33 g/mol
Exact Mass330.06
IUPAC Name4-ethoxy-2-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine
SMILESCCOc1cc(Oc2cccc(C(F)(F)F)c2)nc(SC)n1
InChIInChI=1S/C14H13F3N2O2S/c1-3-20-11-8-12(19-13(18-11)22-2)21-10-6-4-5-9(7-10)14(15,16)17/h4-8H,3H2,1-2H3
InChIKeyIKTBHDVLJUXRPF-UHFFFAOYSA-N
XLogP4.41
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine?
The IUPAC name of 4-ethoxy-2-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine (CID 19693868) is 4-ethoxy-2-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine.
What is the SMILES notation for 4-ethoxy-2-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine?
The canonical SMILES for 4-ethoxy-2-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine is CCOc1cc(Oc2cccc(C(F)(F)F)c2)nc(SC)n1.
What is the InChIKey of 4-ethoxy-2-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine?
The InChIKey is IKTBHDVLJUXRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2S/c1-3-20-11-8-12(19-13(18-11)22-2)21-10-6-4-5-9(7-10)14(15,16)17/h4-8H,3H2,1-2H3.
What are the key properties of 4-ethoxy-2-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine?
4-ethoxy-2-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine has a molecular weight of 330.33 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine is sourced from PubChem (CID 19693868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).