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

C20H17F3N2OS — CID 46033783

IUPAC4-(3-methylphenoxy)-2-[(4-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine
SMILESCc1ccc(CSc2nc(Oc3cccc(C)c3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C20H17F3N2OS/c1-13-6-8-15(9-7-13)12-27-19-24-17(20(21,22)23)11-18(25-19)26-16-5-3-4-14(2)10-16/h3-11H,12H2,1-2H3
InChIKeyCEQPVBUAXMSXOF-UHFFFAOYSA-N
MW390.43 g/mol
LogP6.20
Rot. Bonds5

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

4-(3-methylphenoxy)-2-[(4-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine (PubChem CID 46033783) has the molecular formula C20H17F3N2OS and a molecular weight of 390.43 g/mol. Its IUPAC name is 4-(3-methylphenoxy)-2-[(4-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-(3-methylphenoxy)-2-[(4-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine
PubChem CID46033783
Molecular FormulaC20H17F3N2OS
Molecular Weight390.43 g/mol
Exact Mass390.10
IUPAC Name4-(3-methylphenoxy)-2-[(4-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine
SMILESCc1ccc(CSc2nc(Oc3cccc(C)c3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C20H17F3N2OS/c1-13-6-8-15(9-7-13)12-27-19-24-17(20(21,22)23)11-18(25-19)26-16-5-3-4-14(2)10-16/h3-11H,12H2,1-2H3
InChIKeyCEQPVBUAXMSXOF-UHFFFAOYSA-N
XLogP6.20
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.43
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenoxy)-2-[(4-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-(3-methylphenoxy)-2-[(4-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine (CID 46033783) is 4-(3-methylphenoxy)-2-[(4-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-(3-methylphenoxy)-2-[(4-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-(3-methylphenoxy)-2-[(4-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine is Cc1ccc(CSc2nc(Oc3cccc(C)c3)cc(C(F)(F)F)n2)cc1.
What is the InChIKey of 4-(3-methylphenoxy)-2-[(4-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine?
The InChIKey is CEQPVBUAXMSXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2OS/c1-13-6-8-15(9-7-13)12-27-19-24-17(20(21,22)23)11-18(25-19)26-16-5-3-4-14(2)10-16/h3-11H,12H2,1-2H3.
What are the key properties of 4-(3-methylphenoxy)-2-[(4-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine?
4-(3-methylphenoxy)-2-[(4-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine has a molecular weight of 390.43 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenoxy)-2-[(4-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 46033783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).