5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]-2-pyrimidin-2-ylpyrimidine

C18H13F9N6O2S — CID 162493000

IUPAC5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]-2-pyrimidin-2-ylpyrimidine
SMILESCCS(=O)(=O)c1cnc(-c2ncccn2)nc1-c1ncc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1C
InChIInChI=1S/C18H13F9N6O2S/c1-3-36(34,35)9-7-30-13(12-28-5-4-6-29-12)32-11(9)14-31-8-10(33(14)2)15(19,20)16(21,22)17(23,24)18(25,26)27/h4-8H,3H2,1-2H3
InChIKeyHHTJVJOIQWGUIZ-UHFFFAOYSA-N
MW548.39 g/mol
LogP4.05
Rot. Bonds7

About 5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]-2-pyrimidin-2-ylpyrimidine

5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]-2-pyrimidin-2-ylpyrimidine (PubChem CID 162493000) has the molecular formula C18H13F9N6O2S and a molecular weight of 548.39 g/mol. Its IUPAC name is 5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]-2-pyrimidin-2-ylpyrimidine.

Molecular Properties

Compound Name5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]-2-pyrimidin-2-ylpyrimidine
PubChem CID162493000
Molecular FormulaC18H13F9N6O2S
Molecular Weight548.39 g/mol
Exact Mass548.07
IUPAC Name5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]-2-pyrimidin-2-ylpyrimidine
SMILESCCS(=O)(=O)c1cnc(-c2ncccn2)nc1-c1ncc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1C
InChIInChI=1S/C18H13F9N6O2S/c1-3-36(34,35)9-7-30-13(12-28-5-4-6-29-12)32-11(9)14-31-8-10(33(14)2)15(19,20)16(21,22)17(23,24)18(25,26)27/h4-8H,3H2,1-2H3
InChIKeyHHTJVJOIQWGUIZ-UHFFFAOYSA-N
XLogP4.05
TPSA103.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.39
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]-2-pyrimidin-2-ylpyrimidine?
The IUPAC name of 5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]-2-pyrimidin-2-ylpyrimidine (CID 162493000) is 5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]-2-pyrimidin-2-ylpyrimidine.
What is the SMILES notation for 5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]-2-pyrimidin-2-ylpyrimidine?
The canonical SMILES for 5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]-2-pyrimidin-2-ylpyrimidine is CCS(=O)(=O)c1cnc(-c2ncccn2)nc1-c1ncc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1C.
What is the InChIKey of 5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]-2-pyrimidin-2-ylpyrimidine?
The InChIKey is HHTJVJOIQWGUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F9N6O2S/c1-3-36(34,35)9-7-30-13(12-28-5-4-6-29-12)32-11(9)14-31-8-10(33(14)2)15(19,20)16(21,22)17(23,24)18(25,26)27/h4-8H,3H2,1-2H3.
What are the key properties of 5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]-2-pyrimidin-2-ylpyrimidine?
5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]-2-pyrimidin-2-ylpyrimidine has a molecular weight of 548.39 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]-2-pyrimidin-2-ylpyrimidine is sourced from PubChem (CID 162493000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).