4,6-dimethyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylpyrimidine

C13H7F7N2S — CID 2276878

IUPAC4,6-dimethyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylpyrimidine
SMILESCc1cc(C)nc(Sc2c(F)c(F)c(C(F)(F)F)c(F)c2F)n1
InChIInChI=1S/C13H7F7N2S/c1-4-3-5(2)22-12(21-4)23-11-9(16)7(14)6(13(18,19)20)8(15)10(11)17/h3H,1-2H3
InChIKeyJLWPPMIJPFNOCZ-UHFFFAOYSA-N
MW356.27 g/mol
LogP4.82
Rot. Bonds2

About 4,6-dimethyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylpyrimidine

4,6-dimethyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylpyrimidine (PubChem CID 2276878) has the molecular formula C13H7F7N2S and a molecular weight of 356.27 g/mol. Its IUPAC name is 4,6-dimethyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylpyrimidine.

Molecular Properties

Compound Name4,6-dimethyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylpyrimidine
PubChem CID2276878
Molecular FormulaC13H7F7N2S
Molecular Weight356.27 g/mol
Exact Mass356.02
IUPAC Name4,6-dimethyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylpyrimidine
SMILESCc1cc(C)nc(Sc2c(F)c(F)c(C(F)(F)F)c(F)c2F)n1
InChIInChI=1S/C13H7F7N2S/c1-4-3-5(2)22-12(21-4)23-11-9(16)7(14)6(13(18,19)20)8(15)10(11)17/h3H,1-2H3
InChIKeyJLWPPMIJPFNOCZ-UHFFFAOYSA-N
XLogP4.82
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.27
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylpyrimidine?
The IUPAC name of 4,6-dimethyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylpyrimidine (CID 2276878) is 4,6-dimethyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylpyrimidine.
What is the SMILES notation for 4,6-dimethyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylpyrimidine?
The canonical SMILES for 4,6-dimethyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylpyrimidine is Cc1cc(C)nc(Sc2c(F)c(F)c(C(F)(F)F)c(F)c2F)n1.
What is the InChIKey of 4,6-dimethyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylpyrimidine?
The InChIKey is JLWPPMIJPFNOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F7N2S/c1-4-3-5(2)22-12(21-4)23-11-9(16)7(14)6(13(18,19)20)8(15)10(11)17/h3H,1-2H3.
What are the key properties of 4,6-dimethyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylpyrimidine?
4,6-dimethyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylpyrimidine has a molecular weight of 356.27 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]sulfanylpyrimidine is sourced from PubChem (CID 2276878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).