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

C15H13BrF5N3O2S — CID 154691520

IUPAC2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one
SMILESCCSc1cc(Br)cnc1-c1ncc(OCC(F)(F)C(F)(F)F)c(=O)n1C
InChIInChI=1S/C15H13BrF5N3O2S/c1-3-27-10-4-8(16)5-22-11(10)12-23-6-9(13(25)24(12)2)26-7-14(17,18)15(19,20)21/h4-6H,3,7H2,1-2H3
InChIKeyFBQNJHAWNPKWPV-UHFFFAOYSA-N
MW474.25 g/mol
LogP4.29
Rot. Bonds6

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

2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one (PubChem CID 154691520) has the molecular formula C15H13BrF5N3O2S and a molecular weight of 474.25 g/mol. Its IUPAC name is 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one.

Molecular Properties

Compound Name2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one
PubChem CID154691520
Molecular FormulaC15H13BrF5N3O2S
Molecular Weight474.25 g/mol
Exact Mass472.98
IUPAC Name2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one
SMILESCCSc1cc(Br)cnc1-c1ncc(OCC(F)(F)C(F)(F)F)c(=O)n1C
InChIInChI=1S/C15H13BrF5N3O2S/c1-3-27-10-4-8(16)5-22-11(10)12-23-6-9(13(25)24(12)2)26-7-14(17,18)15(19,20)21/h4-6H,3,7H2,1-2H3
InChIKeyFBQNJHAWNPKWPV-UHFFFAOYSA-N
XLogP4.29
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.25
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one?
The IUPAC name of 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one (CID 154691520) is 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one.
What is the SMILES notation for 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one?
The canonical SMILES for 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one is CCSc1cc(Br)cnc1-c1ncc(OCC(F)(F)C(F)(F)F)c(=O)n1C.
What is the InChIKey of 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one?
The InChIKey is FBQNJHAWNPKWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF5N3O2S/c1-3-27-10-4-8(16)5-22-11(10)12-23-6-9(13(25)24(12)2)26-7-14(17,18)15(19,20)21/h4-6H,3,7H2,1-2H3.
What are the key properties of 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one?
2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one has a molecular weight of 474.25 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one is sourced from PubChem (CID 154691520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).