2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-(1,1,2,3,3-pentafluoropropoxy)pyrimidin-4-one

C15H13BrF5N3O4S — CID 175586928

IUPAC2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-(1,1,2,3,3-pentafluoropropoxy)pyrimidin-4-one
SMILESCCS(=O)(=O)c1cc(Br)cnc1-c1ncc(OC(F)(F)C(F)C(F)F)c(=O)n1C
InChIInChI=1S/C15H13BrF5N3O4S/c1-3-29(26,27)9-4-7(16)5-22-10(9)13-23-6-8(14(25)24(13)2)28-15(20,21)11(17)12(18)19/h4-6,11-12H,3H2,1-2H3
InChIKeyDERQQOXWMJNXNU-UHFFFAOYSA-N
MW506.25 g/mol
LogP2.97
Rot. Bonds7

About 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-(1,1,2,3,3-pentafluoropropoxy)pyrimidin-4-one

2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-(1,1,2,3,3-pentafluoropropoxy)pyrimidin-4-one (PubChem CID 175586928) has the molecular formula C15H13BrF5N3O4S and a molecular weight of 506.25 g/mol. Its IUPAC name is 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-(1,1,2,3,3-pentafluoropropoxy)pyrimidin-4-one.

Molecular Properties

Compound Name2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-(1,1,2,3,3-pentafluoropropoxy)pyrimidin-4-one
PubChem CID175586928
Molecular FormulaC15H13BrF5N3O4S
Molecular Weight506.25 g/mol
Exact Mass504.97
IUPAC Name2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-(1,1,2,3,3-pentafluoropropoxy)pyrimidin-4-one
SMILESCCS(=O)(=O)c1cc(Br)cnc1-c1ncc(OC(F)(F)C(F)C(F)F)c(=O)n1C
InChIInChI=1S/C15H13BrF5N3O4S/c1-3-29(26,27)9-4-7(16)5-22-10(9)13-23-6-8(14(25)24(13)2)28-15(20,21)11(17)12(18)19/h4-6,11-12H,3H2,1-2H3
InChIKeyDERQQOXWMJNXNU-UHFFFAOYSA-N
XLogP2.97
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.25
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-bromo-3-ethylsulfonyl-2-(1-methylimidazol-2-yl)pyridine
CID 126507940
6-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-3-(1,1-difluoroethyl)-7-methylimidazo[4,5-c]pyridazine
CID 170041348
2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-5-cyclopropyl-3,6-dimethylimidazo[4,5-c]pyridin-4-one
CID 170041474
3-ethylsulfonyl-2-[1-methyl-5-(1,1,2,2,2-pentafluoroethyl)imidazol-2-yl]-5-(trifluoromethyl)pyridine
CID 168753793
5-chloro-3-ethylsulfonyl-2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methylimidazol-2-yl]pyridine
CID 152558181
2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-6-methyl-7-(trifluoromethyl)-5H-imidazo[1,2-c]pyrimidine
CID 152543543
2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine
CID 155730506
7-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 156834140
3-ethylsulfonyl-2-[5-(6-fluoro-3-pyridinyl)-1-methylimidazol-2-yl]-5-(trifluoromethyl)pyridine
CID 129040706
6-(difluoromethylsulfinyl)-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methylimidazo[4,5-c]pyridine
CID 137403869
3-ethylsulfonyl-2-[5-(2-fluoro-4-pyridinyl)-1-methylimidazol-2-yl]-5-(trifluoromethyl)pyridine
CID 129040701
[5-bromo-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane
CID 176948918

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-(1,1,2,3,3-pentafluoropropoxy)pyrimidin-4-one?
The IUPAC name of 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-(1,1,2,3,3-pentafluoropropoxy)pyrimidin-4-one (CID 175586928) is 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-(1,1,2,3,3-pentafluoropropoxy)pyrimidin-4-one.
What is the SMILES notation for 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-(1,1,2,3,3-pentafluoropropoxy)pyrimidin-4-one?
The canonical SMILES for 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-(1,1,2,3,3-pentafluoropropoxy)pyrimidin-4-one is CCS(=O)(=O)c1cc(Br)cnc1-c1ncc(OC(F)(F)C(F)C(F)F)c(=O)n1C.
What is the InChIKey of 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-(1,1,2,3,3-pentafluoropropoxy)pyrimidin-4-one?
The InChIKey is DERQQOXWMJNXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF5N3O4S/c1-3-29(26,27)9-4-7(16)5-22-10(9)13-23-6-8(14(25)24(13)2)28-15(20,21)11(17)12(18)19/h4-6,11-12H,3H2,1-2H3.
What are the key properties of 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-(1,1,2,3,3-pentafluoropropoxy)pyrimidin-4-one?
2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-(1,1,2,3,3-pentafluoropropoxy)pyrimidin-4-one has a molecular weight of 506.25 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-(1,1,2,3,3-pentafluoropropoxy)pyrimidin-4-one is sourced from PubChem (CID 175586928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).