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

C12H8BrF3N2OS — CID 19693894

IUPAC4-bromo-2-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine
SMILESCSc1nc(Br)cc(Oc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C12H8BrF3N2OS/c1-20-11-17-9(13)6-10(18-11)19-8-4-2-3-7(5-8)12(14,15)16/h2-6H,1H3
InChIKeyGMJNYUHGIFTGIB-UHFFFAOYSA-N
MW365.17 g/mol
LogP4.77
Rot. Bonds3

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

4-bromo-2-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine (PubChem CID 19693894) has the molecular formula C12H8BrF3N2OS and a molecular weight of 365.17 g/mol. Its IUPAC name is 4-bromo-2-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine.

Molecular Properties

Compound Name4-bromo-2-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine
PubChem CID19693894
Molecular FormulaC12H8BrF3N2OS
Molecular Weight365.17 g/mol
Exact Mass363.95
IUPAC Name4-bromo-2-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine
SMILESCSc1nc(Br)cc(Oc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C12H8BrF3N2OS/c1-20-11-17-9(13)6-10(18-11)19-8-4-2-3-7(5-8)12(14,15)16/h2-6H,1H3
InChIKeyGMJNYUHGIFTGIB-UHFFFAOYSA-N
XLogP4.77
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.17
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine?
The IUPAC name of 4-bromo-2-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine (CID 19693894) is 4-bromo-2-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine.
What is the SMILES notation for 4-bromo-2-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine?
The canonical SMILES for 4-bromo-2-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine is CSc1nc(Br)cc(Oc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 4-bromo-2-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine?
The InChIKey is GMJNYUHGIFTGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF3N2OS/c1-20-11-17-9(13)6-10(18-11)19-8-4-2-3-7(5-8)12(14,15)16/h2-6H,1H3.
What are the key properties of 4-bromo-2-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine?
4-bromo-2-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine has a molecular weight of 365.17 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methylsulfanyl-6-[3-(trifluoromethyl)phenoxy]pyrimidine is sourced from PubChem (CID 19693894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).