4-fluoro-6-methyl-2-methylsulfanyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine

C12H6F14N2S — CID 172654143

IUPAC4-fluoro-6-methyl-2-methylsulfanyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine
SMILESCSc1nc(C)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(F)n1
InChIInChI=1S/C12H6F14N2S/c1-3-4(5(13)28-6(27-3)29-2)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)26/h1-2H3
InChIKeyLAWSFLZCUSILOH-UHFFFAOYSA-N
MW476.23 g/mol
LogP5.84
Rot. Bonds6

About 4-fluoro-6-methyl-2-methylsulfanyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine

4-fluoro-6-methyl-2-methylsulfanyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine (PubChem CID 172654143) has the molecular formula C12H6F14N2S and a molecular weight of 476.23 g/mol. Its IUPAC name is 4-fluoro-6-methyl-2-methylsulfanyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine.

Molecular Properties

Compound Name4-fluoro-6-methyl-2-methylsulfanyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine
PubChem CID172654143
Molecular FormulaC12H6F14N2S
Molecular Weight476.23 g/mol
Exact Mass476.00
IUPAC Name4-fluoro-6-methyl-2-methylsulfanyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine
SMILESCSc1nc(C)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(F)n1
InChIInChI=1S/C12H6F14N2S/c1-3-4(5(13)28-6(27-3)29-2)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)26/h1-2H3
InChIKeyLAWSFLZCUSILOH-UHFFFAOYSA-N
XLogP5.84
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.23
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-6-methyl-2-methylsulfanyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine?
The IUPAC name of 4-fluoro-6-methyl-2-methylsulfanyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine (CID 172654143) is 4-fluoro-6-methyl-2-methylsulfanyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine.
What is the SMILES notation for 4-fluoro-6-methyl-2-methylsulfanyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine?
The canonical SMILES for 4-fluoro-6-methyl-2-methylsulfanyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine is CSc1nc(C)c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(F)n1.
What is the InChIKey of 4-fluoro-6-methyl-2-methylsulfanyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine?
The InChIKey is LAWSFLZCUSILOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F14N2S/c1-3-4(5(13)28-6(27-3)29-2)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)26/h1-2H3.
What are the key properties of 4-fluoro-6-methyl-2-methylsulfanyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine?
4-fluoro-6-methyl-2-methylsulfanyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine has a molecular weight of 476.23 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-6-methyl-2-methylsulfanyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrimidine is sourced from PubChem (CID 172654143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).