5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]-2-pyrimidin-2-ylpyrimidine

C17H13F7N6O2S — CID 162493016

IUPAC5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]-2-pyrimidin-2-ylpyrimidine
SMILESCCS(=O)(=O)c1cnc(-c2ncccn2)nc1-c1ncc(C(F)(F)C(F)(F)C(F)(F)F)n1C
InChIInChI=1S/C17H13F7N6O2S/c1-3-33(31,32)9-7-27-13(12-25-5-4-6-26-12)29-11(9)14-28-8-10(30(14)2)15(18,19)16(20,21)17(22,23)24/h4-8H,3H2,1-2H3
InChIKeyFSSVLFDHJXKAKZ-UHFFFAOYSA-N
MW498.38 g/mol
LogP3.42
Rot. Bonds6

About 5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]-2-pyrimidin-2-ylpyrimidine

5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]-2-pyrimidin-2-ylpyrimidine (PubChem CID 162493016) has the molecular formula C17H13F7N6O2S and a molecular weight of 498.38 g/mol. Its IUPAC name is 5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]-2-pyrimidin-2-ylpyrimidine.

Molecular Properties

Compound Name5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]-2-pyrimidin-2-ylpyrimidine
PubChem CID162493016
Molecular FormulaC17H13F7N6O2S
Molecular Weight498.38 g/mol
Exact Mass498.07
IUPAC Name5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]-2-pyrimidin-2-ylpyrimidine
SMILESCCS(=O)(=O)c1cnc(-c2ncccn2)nc1-c1ncc(C(F)(F)C(F)(F)C(F)(F)F)n1C
InChIInChI=1S/C17H13F7N6O2S/c1-3-33(31,32)9-7-27-13(12-25-5-4-6-26-12)29-11(9)14-28-8-10(30(14)2)15(18,19)16(20,21)17(22,23)24/h4-8H,3H2,1-2H3
InChIKeyFSSVLFDHJXKAKZ-UHFFFAOYSA-N
XLogP3.42
TPSA103.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.38
LogP ≤ 53.42
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-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]-2-pyrimidin-2-ylpyrimidine?
The IUPAC name of 5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]-2-pyrimidin-2-ylpyrimidine (CID 162493016) is 5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]-2-pyrimidin-2-ylpyrimidine.
What is the SMILES notation for 5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]-2-pyrimidin-2-ylpyrimidine?
The canonical SMILES for 5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]-2-pyrimidin-2-ylpyrimidine is CCS(=O)(=O)c1cnc(-c2ncccn2)nc1-c1ncc(C(F)(F)C(F)(F)C(F)(F)F)n1C.
What is the InChIKey of 5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]-2-pyrimidin-2-ylpyrimidine?
The InChIKey is FSSVLFDHJXKAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F7N6O2S/c1-3-33(31,32)9-7-27-13(12-25-5-4-6-26-12)29-11(9)14-28-8-10(30(14)2)15(18,19)16(20,21)17(22,23)24/h4-8H,3H2,1-2H3.
What are the key properties of 5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]-2-pyrimidin-2-ylpyrimidine?
5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]-2-pyrimidin-2-ylpyrimidine has a molecular weight of 498.38 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]-2-pyrimidin-2-ylpyrimidine is sourced from PubChem (CID 162493016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).