4-(3-methoxyphenoxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine

C20H17F3N2O2S — CID 46033825

IUPAC4-(3-methoxyphenoxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine
SMILESCOc1cccc(Oc2cc(C(F)(F)F)nc(SCc3ccccc3C)n2)c1
InChIInChI=1S/C20H17F3N2O2S/c1-13-6-3-4-7-14(13)12-28-19-24-17(20(21,22)23)11-18(25-19)27-16-9-5-8-15(10-16)26-2/h3-11H,12H2,1-2H3
InChIKeyADYXJXFKJJMKMD-UHFFFAOYSA-N
MW406.43 g/mol
LogP5.90
Rot. Bonds6

About 4-(3-methoxyphenoxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine

4-(3-methoxyphenoxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine (PubChem CID 46033825) has the molecular formula C20H17F3N2O2S and a molecular weight of 406.43 g/mol. Its IUPAC name is 4-(3-methoxyphenoxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-(3-methoxyphenoxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine
PubChem CID46033825
Molecular FormulaC20H17F3N2O2S
Molecular Weight406.43 g/mol
Exact Mass406.10
IUPAC Name4-(3-methoxyphenoxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine
SMILESCOc1cccc(Oc2cc(C(F)(F)F)nc(SCc3ccccc3C)n2)c1
InChIInChI=1S/C20H17F3N2O2S/c1-13-6-3-4-7-14(13)12-28-19-24-17(20(21,22)23)11-18(25-19)27-16-9-5-8-15(10-16)26-2/h3-11H,12H2,1-2H3
InChIKeyADYXJXFKJJMKMD-UHFFFAOYSA-N
XLogP5.90
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.43
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenoxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-(3-methoxyphenoxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine (CID 46033825) is 4-(3-methoxyphenoxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-(3-methoxyphenoxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-(3-methoxyphenoxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine is COc1cccc(Oc2cc(C(F)(F)F)nc(SCc3ccccc3C)n2)c1.
What is the InChIKey of 4-(3-methoxyphenoxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine?
The InChIKey is ADYXJXFKJJMKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O2S/c1-13-6-3-4-7-14(13)12-28-19-24-17(20(21,22)23)11-18(25-19)27-16-9-5-8-15(10-16)26-2/h3-11H,12H2,1-2H3.
What are the key properties of 4-(3-methoxyphenoxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine?
4-(3-methoxyphenoxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine has a molecular weight of 406.43 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenoxy)-2-[(2-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 46033825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).