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

C14H12F9N5O2S — CID 162493019

IUPAC5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]pyrimidin-2-amine
SMILESCCS(=O)(=O)c1cnc(N)nc1-c1ncc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1C
InChIInChI=1S/C14H12F9N5O2S/c1-3-31(29,30)6-4-26-10(24)27-8(6)9-25-5-7(28(9)2)11(15,16)12(17,18)13(19,20)14(21,22)23/h4-5H,3H2,1-2H3,(H2,24,26,27)
InChIKeyZOAAMVVWIVBFQJ-UHFFFAOYSA-N
MW485.33 g/mol
LogP3.18
Rot. Bonds6

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

5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]pyrimidin-2-amine (PubChem CID 162493019) has the molecular formula C14H12F9N5O2S and a molecular weight of 485.33 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]pyrimidin-2-amine.

Molecular Properties

Compound Name5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]pyrimidin-2-amine
PubChem CID162493019
Molecular FormulaC14H12F9N5O2S
Molecular Weight485.33 g/mol
Exact Mass485.06
IUPAC Name5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]pyrimidin-2-amine
SMILESCCS(=O)(=O)c1cnc(N)nc1-c1ncc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1C
InChIInChI=1S/C14H12F9N5O2S/c1-3-31(29,30)6-4-26-10(24)27-8(6)9-25-5-7(28(9)2)11(15,16)12(17,18)13(19,20)14(21,22)23/h4-5H,3H2,1-2H3,(H2,24,26,27)
InChIKeyZOAAMVVWIVBFQJ-UHFFFAOYSA-N
XLogP3.18
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.33
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3-ethylsulfonyl-2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]pyridine
CID 152558181
3-ethylsulfonyl-2-[1-methyl-5-(1,1,2,2,2-pentafluoroethyl)imidazol-2-yl]-5-(trifluoromethyl)pyridine
CID 168753793
3-ethylsulfonyl-5-(3-fluoro-2-pyridinyl)-2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]pyridine
CID 146516943
5-ethylsulfonyl-4-[5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-pyridinyl]-2-pyrimidin-2-ylpyrimidine
CID 137374866
1-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-1,2,4-triazol-3-amine
CID 129140353
3-ethylsulfonyl-2-[5-(6-fluoro-3-pyridinyl)-1-methylimidazol-2-yl]-5-(trifluoromethyl)pyridine
CID 129040706
2-[5-(2,2-difluorocyclopropyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 118892619
2-(5-ethylsulfonylpyrimidin-4-yl)-1-methyl-5-(trifluoromethyl)benzimidazole
CID 57345405
1-[6-(3,6-dimethylimidazo[4,5-b]pyridin-2-yl)-5-ethylsulfonyl-2-pyridinyl]-1,2,4-triazol-3-amine
CID 129130482
3-(4-chlorophenyl)-5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
CID 178171012
[1-[2-(3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-3-methylimidazol-4-yl]-2,2,3,4,4-pentafluoropentan-3-yl]phosphane
CID 166698127
2-[5-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-1-methylimidazol-2-yl]-5-cyclopropyl-3-ethylsulfonylpyridine
CID 166728806

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]pyrimidin-2-amine?
The IUPAC name of 5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]pyrimidin-2-amine (CID 162493019) is 5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]pyrimidin-2-amine.
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]pyrimidin-2-amine?
The canonical SMILES for 5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]pyrimidin-2-amine is CCS(=O)(=O)c1cnc(N)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]pyrimidin-2-amine?
The InChIKey is ZOAAMVVWIVBFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F9N5O2S/c1-3-31(29,30)6-4-26-10(24)27-8(6)9-25-5-7(28(9)2)11(15,16)12(17,18)13(19,20)14(21,22)23/h4-5H,3H2,1-2H3,(H2,24,26,27).
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]pyrimidin-2-amine?
5-ethylsulfonyl-4-[1-methyl-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)imidazol-2-yl]pyrimidin-2-amine has a molecular weight of 485.33 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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]pyrimidin-2-amine is sourced from PubChem (CID 162493019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).