2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-5-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one

C14H11BrF5N3O2S — CID 154691526

IUPAC2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-5-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one
SMILESCCSc1cc(Br)cnc1-c1ncc(OCC(F)(F)C(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C14H11BrF5N3O2S/c1-2-26-9-3-7(15)4-21-10(9)11-22-5-8(12(24)23-11)25-6-13(16,17)14(18,19)20/h3-5H,2,6H2,1H3,(H,22,23,24)
InChIKeyTZINIIFPNBPWNJ-UHFFFAOYSA-N
MW460.22 g/mol
LogP4.28
Rot. Bonds6

About 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-5-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one

2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-5-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one (PubChem CID 154691526) has the molecular formula C14H11BrF5N3O2S and a molecular weight of 460.22 g/mol. Its IUPAC name is 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-5-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-5-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one
PubChem CID154691526
Molecular FormulaC14H11BrF5N3O2S
Molecular Weight460.22 g/mol
Exact Mass458.97
IUPAC Name2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-5-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one
SMILESCCSc1cc(Br)cnc1-c1ncc(OCC(F)(F)C(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C14H11BrF5N3O2S/c1-2-26-9-3-7(15)4-21-10(9)11-22-5-8(12(24)23-11)25-6-13(16,17)14(18,19)20/h3-5H,2,6H2,1H3,(H,22,23,24)
InChIKeyTZINIIFPNBPWNJ-UHFFFAOYSA-N
XLogP4.28
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.22
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-5-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one?
The IUPAC name of 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-5-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one (CID 154691526) is 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-5-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-5-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-5-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one is CCSc1cc(Br)cnc1-c1ncc(OCC(F)(F)C(F)(F)F)c(=O)[nH]1.
What is the InChIKey of 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-5-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one?
The InChIKey is TZINIIFPNBPWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF5N3O2S/c1-2-26-9-3-7(15)4-21-10(9)11-22-5-8(12(24)23-11)25-6-13(16,17)14(18,19)20/h3-5H,2,6H2,1H3,(H,22,23,24).
What are the key properties of 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-5-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one?
2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-5-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one has a molecular weight of 460.22 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-ethylsulfanyl-2-pyridinyl)-5-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 154691526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).