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

C13H11F3N2OS — CID 57158587

IUPAC2-methyl-4-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine
SMILESCSc1cc(Oc2cccc(C(F)(F)F)c2)nc(C)n1
InChIInChI=1S/C13H11F3N2OS/c1-8-17-11(7-12(18-8)20-2)19-10-5-3-4-9(6-10)13(14,15)16/h3-7H,1-2H3
InChIKeyCVRMIGHHARUOOS-UHFFFAOYSA-N
MW300.31 g/mol
LogP4.32
Rot. Bonds3

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

2-methyl-4-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine (PubChem CID 57158587) has the molecular formula C13H11F3N2OS and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-methyl-4-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine.

Molecular Properties

Compound Name2-methyl-4-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine
PubChem CID57158587
Molecular FormulaC13H11F3N2OS
Molecular Weight300.31 g/mol
Exact Mass300.05
IUPAC Name2-methyl-4-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine
SMILESCSc1cc(Oc2cccc(C(F)(F)F)c2)nc(C)n1
InChIInChI=1S/C13H11F3N2OS/c1-8-17-11(7-12(18-8)20-2)19-10-5-3-4-9(6-10)13(14,15)16/h3-7H,1-2H3
InChIKeyCVRMIGHHARUOOS-UHFFFAOYSA-N
XLogP4.32
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine?
The IUPAC name of 2-methyl-4-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine (CID 57158587) is 2-methyl-4-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine.
What is the SMILES notation for 2-methyl-4-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine?
The canonical SMILES for 2-methyl-4-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine is CSc1cc(Oc2cccc(C(F)(F)F)c2)nc(C)n1.
What is the InChIKey of 2-methyl-4-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine?
The InChIKey is CVRMIGHHARUOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2OS/c1-8-17-11(7-12(18-8)20-2)19-10-5-3-4-9(6-10)13(14,15)16/h3-7H,1-2H3.
What are the key properties of 2-methyl-4-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine?
2-methyl-4-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine has a molecular weight of 300.31 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine is sourced from PubChem (CID 57158587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).