5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-pyridinyl]-2-pyrimidin-2-ylpyrimidine

C19H12F9N5O2S — CID 137374866

IUPAC5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-pyridinyl]-2-pyrimidin-2-ylpyrimidine
SMILESCCS(=O)(=O)c1cnc(-c2ncccn2)nc1-c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C19H12F9N5O2S/c1-2-36(34,35)12-9-32-15(14-29-6-3-7-30-14)33-13(12)11-5-4-10(8-31-11)16(20,21)17(22,23)18(24,25)19(26,27)28/h3-9H,2H2,1H3
InChIKeyQTTWUSJHAIETJQ-UHFFFAOYSA-N
MW545.39 g/mol
LogP4.71
Rot. Bonds7

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

5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-pyridinyl]-2-pyrimidin-2-ylpyrimidine (PubChem CID 137374866) has the molecular formula C19H12F9N5O2S and a molecular weight of 545.39 g/mol. Its IUPAC name is 5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-pyridinyl]-2-pyrimidin-2-ylpyrimidine.

Molecular Properties

Compound Name5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-pyridinyl]-2-pyrimidin-2-ylpyrimidine
PubChem CID137374866
Molecular FormulaC19H12F9N5O2S
Molecular Weight545.39 g/mol
Exact Mass545.06
IUPAC Name5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-pyridinyl]-2-pyrimidin-2-ylpyrimidine
SMILESCCS(=O)(=O)c1cnc(-c2ncccn2)nc1-c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C19H12F9N5O2S/c1-2-36(34,35)12-9-32-15(14-29-6-3-7-30-14)33-13(12)11-5-4-10(8-31-11)16(20,21)17(22,23)18(24,25)19(26,27)28/h3-9H,2H2,1H3
InChIKeyQTTWUSJHAIETJQ-UHFFFAOYSA-N
XLogP4.71
TPSA98.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.39
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2-difluoropropyl)-6-(3-ethylsulfonyl-2-pyridinyl)pyridin-3-amine
CID 159537854
2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonylpyridine
CID 134166732
5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]pyrimidin-2-amine
CID 162493019
2-[5-(trifluoromethyl)-2-pyridinyl]pyrimidine
CID 143209795
2-chloro-5-ethylsulfonyl-6-[5-(2,2,3,3,3-pentafluoropropoxy)-2-pyridinyl]-3-(trifluoromethyl)pyridine
CID 122467220
5-(3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine
CID 155102053
6-chloro-2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonylpyridine
CID 134166741
2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole
CID 154619153
3-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methylpyridazine
CID 145380726
2-(5-ethylsulfonyl-2-pyrimidin-2-ylpyrimidin-4-yl)-5-methylsulfinyl-1,3-benzoxazole;2-(5-ethylsulfonyl-2-pyrimidin-2-ylpyrimidin-4-yl)-5-methylsulfonyl-1,3-benzoxazole
CID 158053010
2-(3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine
CID 90327224
4-[5-(3-ethylsulfonyl-6-pyrimidin-2-yl-2-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]-6-(trifluoromethyl)pyrimidine
CID 135273661

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-pyridinyl]-2-pyrimidin-2-ylpyrimidine?
The IUPAC name of 5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-pyridinyl]-2-pyrimidin-2-ylpyrimidine (CID 137374866) is 5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-pyridinyl]-2-pyrimidin-2-ylpyrimidine.
What is the SMILES notation for 5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-pyridinyl]-2-pyrimidin-2-ylpyrimidine?
The canonical SMILES for 5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-pyridinyl]-2-pyrimidin-2-ylpyrimidine is CCS(=O)(=O)c1cnc(-c2ncccn2)nc1-c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cn1.
What is the InChIKey of 5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-pyridinyl]-2-pyrimidin-2-ylpyrimidine?
The InChIKey is QTTWUSJHAIETJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F9N5O2S/c1-2-36(34,35)12-9-32-15(14-29-6-3-7-30-14)33-13(12)11-5-4-10(8-31-11)16(20,21)17(22,23)18(24,25)19(26,27)28/h3-9H,2H2,1H3.
What are the key properties of 5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-pyridinyl]-2-pyrimidin-2-ylpyrimidine?
5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-pyridinyl]-2-pyrimidin-2-ylpyrimidine has a molecular weight of 545.39 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-pyridinyl]-2-pyrimidin-2-ylpyrimidine is sourced from PubChem (CID 137374866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).