6-(3-ethylsulfanyl-2-pyridinyl)-3-(3,3,4,4,4-pentafluorobutyl)pyrimidin-4-one

C15H14F5N3OS — CID 121264809

IUPAC6-(3-ethylsulfanyl-2-pyridinyl)-3-(3,3,4,4,4-pentafluorobutyl)pyrimidin-4-one
SMILESCCSc1cccnc1-c1cc(=O)n(CCC(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C15H14F5N3OS/c1-2-25-11-4-3-6-21-13(11)10-8-12(24)23(9-22-10)7-5-14(16,17)15(18,19)20/h3-4,6,8-9H,2,5,7H2,1H3
InChIKeyJQBNNLJFJTXKSP-UHFFFAOYSA-N
MW379.35 g/mol
LogP4.01
Rot. Bonds6

About 6-(3-ethylsulfanyl-2-pyridinyl)-3-(3,3,4,4,4-pentafluorobutyl)pyrimidin-4-one

6-(3-ethylsulfanyl-2-pyridinyl)-3-(3,3,4,4,4-pentafluorobutyl)pyrimidin-4-one (PubChem CID 121264809) has the molecular formula C15H14F5N3OS and a molecular weight of 379.35 g/mol. Its IUPAC name is 6-(3-ethylsulfanyl-2-pyridinyl)-3-(3,3,4,4,4-pentafluorobutyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-(3-ethylsulfanyl-2-pyridinyl)-3-(3,3,4,4,4-pentafluorobutyl)pyrimidin-4-one
PubChem CID121264809
Molecular FormulaC15H14F5N3OS
Molecular Weight379.35 g/mol
Exact Mass379.08
IUPAC Name6-(3-ethylsulfanyl-2-pyridinyl)-3-(3,3,4,4,4-pentafluorobutyl)pyrimidin-4-one
SMILESCCSc1cccnc1-c1cc(=O)n(CCC(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C15H14F5N3OS/c1-2-25-11-4-3-6-21-13(11)10-8-12(24)23(9-22-10)7-5-14(16,17)15(18,19)20/h3-4,6,8-9H,2,5,7H2,1H3
InChIKeyJQBNNLJFJTXKSP-UHFFFAOYSA-N
XLogP4.01
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.35
LogP ≤ 54.01
H-Bond Donors ≤ 50
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 6-(3-ethylsulfanyl-2-pyridinyl)-3-(3,3,4,4,4-pentafluorobutyl)pyrimidin-4-one?
The IUPAC name of 6-(3-ethylsulfanyl-2-pyridinyl)-3-(3,3,4,4,4-pentafluorobutyl)pyrimidin-4-one (CID 121264809) is 6-(3-ethylsulfanyl-2-pyridinyl)-3-(3,3,4,4,4-pentafluorobutyl)pyrimidin-4-one.
What is the SMILES notation for 6-(3-ethylsulfanyl-2-pyridinyl)-3-(3,3,4,4,4-pentafluorobutyl)pyrimidin-4-one?
The canonical SMILES for 6-(3-ethylsulfanyl-2-pyridinyl)-3-(3,3,4,4,4-pentafluorobutyl)pyrimidin-4-one is CCSc1cccnc1-c1cc(=O)n(CCC(F)(F)C(F)(F)F)cn1.
What is the InChIKey of 6-(3-ethylsulfanyl-2-pyridinyl)-3-(3,3,4,4,4-pentafluorobutyl)pyrimidin-4-one?
The InChIKey is JQBNNLJFJTXKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F5N3OS/c1-2-25-11-4-3-6-21-13(11)10-8-12(24)23(9-22-10)7-5-14(16,17)15(18,19)20/h3-4,6,8-9H,2,5,7H2,1H3.
What are the key properties of 6-(3-ethylsulfanyl-2-pyridinyl)-3-(3,3,4,4,4-pentafluorobutyl)pyrimidin-4-one?
6-(3-ethylsulfanyl-2-pyridinyl)-3-(3,3,4,4,4-pentafluorobutyl)pyrimidin-4-one has a molecular weight of 379.35 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethylsulfanyl-2-pyridinyl)-3-(3,3,4,4,4-pentafluorobutyl)pyrimidin-4-one is sourced from PubChem (CID 121264809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).