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

C19H15F3N2O3S — CID 139633126

IUPAC4-methoxy-2-methylsulfanyl-6-[4-[3-(trifluoromethyl)phenoxy]phenoxy]pyrimidine
SMILESCOc1cc(Oc2ccc(Oc3cccc(C(F)(F)F)c3)cc2)nc(SC)n1
InChIInChI=1S/C19H15F3N2O3S/c1-25-16-11-17(24-18(23-16)28-2)27-14-8-6-13(7-9-14)26-15-5-3-4-12(10-15)19(20,21)22/h3-11H,1-2H3
InChIKeyVGAGZTARMUQUFH-UHFFFAOYSA-N
MW408.40 g/mol
LogP5.81
Rot. Bonds6

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

4-methoxy-2-methylsulfanyl-6-[4-[3-(trifluoromethyl)phenoxy]phenoxy]pyrimidine (PubChem CID 139633126) has the molecular formula C19H15F3N2O3S and a molecular weight of 408.40 g/mol. Its IUPAC name is 4-methoxy-2-methylsulfanyl-6-[4-[3-(trifluoromethyl)phenoxy]phenoxy]pyrimidine.

Molecular Properties

Compound Name4-methoxy-2-methylsulfanyl-6-[4-[3-(trifluoromethyl)phenoxy]phenoxy]pyrimidine
PubChem CID139633126
Molecular FormulaC19H15F3N2O3S
Molecular Weight408.40 g/mol
Exact Mass408.08
IUPAC Name4-methoxy-2-methylsulfanyl-6-[4-[3-(trifluoromethyl)phenoxy]phenoxy]pyrimidine
SMILESCOc1cc(Oc2ccc(Oc3cccc(C(F)(F)F)c3)cc2)nc(SC)n1
InChIInChI=1S/C19H15F3N2O3S/c1-25-16-11-17(24-18(23-16)28-2)27-14-8-6-13(7-9-14)26-15-5-3-4-12(10-15)19(20,21)22/h3-11H,1-2H3
InChIKeyVGAGZTARMUQUFH-UHFFFAOYSA-N
XLogP5.81
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.40
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-methylsulfanyl-6-[4-[3-(trifluoromethyl)phenoxy]phenoxy]pyrimidine?
The IUPAC name of 4-methoxy-2-methylsulfanyl-6-[4-[3-(trifluoromethyl)phenoxy]phenoxy]pyrimidine (CID 139633126) is 4-methoxy-2-methylsulfanyl-6-[4-[3-(trifluoromethyl)phenoxy]phenoxy]pyrimidine.
What is the SMILES notation for 4-methoxy-2-methylsulfanyl-6-[4-[3-(trifluoromethyl)phenoxy]phenoxy]pyrimidine?
The canonical SMILES for 4-methoxy-2-methylsulfanyl-6-[4-[3-(trifluoromethyl)phenoxy]phenoxy]pyrimidine is COc1cc(Oc2ccc(Oc3cccc(C(F)(F)F)c3)cc2)nc(SC)n1.
What is the InChIKey of 4-methoxy-2-methylsulfanyl-6-[4-[3-(trifluoromethyl)phenoxy]phenoxy]pyrimidine?
The InChIKey is VGAGZTARMUQUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O3S/c1-25-16-11-17(24-18(23-16)28-2)27-14-8-6-13(7-9-14)26-15-5-3-4-12(10-15)19(20,21)22/h3-11H,1-2H3.
What are the key properties of 4-methoxy-2-methylsulfanyl-6-[4-[3-(trifluoromethyl)phenoxy]phenoxy]pyrimidine?
4-methoxy-2-methylsulfanyl-6-[4-[3-(trifluoromethyl)phenoxy]phenoxy]pyrimidine has a molecular weight of 408.40 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-methylsulfanyl-6-[4-[3-(trifluoromethyl)phenoxy]phenoxy]pyrimidine is sourced from PubChem (CID 139633126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).