6-(3-ethylsulfanyl-2-pyridinyl)-3-(3,3,4,4,5,5,5-heptafluoropentyl)pyrimidin-4-one

C16H14F7N3OS — CID 129181291

IUPAC6-(3-ethylsulfanyl-2-pyridinyl)-3-(3,3,4,4,5,5,5-heptafluoropentyl)pyrimidin-4-one
SMILESCCSc1cccnc1-c1cc(=O)n(CCC(F)(F)C(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C16H14F7N3OS/c1-2-28-11-4-3-6-24-13(11)10-8-12(27)26(9-25-10)7-5-14(17,18)15(19,20)16(21,22)23/h3-4,6,8-9H,2,5,7H2,1H3
InChIKeyHQDOIPOVQNGEDX-UHFFFAOYSA-N
MW429.36 g/mol
LogP4.64
Rot. Bonds7

About 6-(3-ethylsulfanyl-2-pyridinyl)-3-(3,3,4,4,5,5,5-heptafluoropentyl)pyrimidin-4-one

6-(3-ethylsulfanyl-2-pyridinyl)-3-(3,3,4,4,5,5,5-heptafluoropentyl)pyrimidin-4-one (PubChem CID 129181291) has the molecular formula C16H14F7N3OS and a molecular weight of 429.36 g/mol. Its IUPAC name is 6-(3-ethylsulfanyl-2-pyridinyl)-3-(3,3,4,4,5,5,5-heptafluoropentyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-(3-ethylsulfanyl-2-pyridinyl)-3-(3,3,4,4,5,5,5-heptafluoropentyl)pyrimidin-4-one
PubChem CID129181291
Molecular FormulaC16H14F7N3OS
Molecular Weight429.36 g/mol
Exact Mass429.07
IUPAC Name6-(3-ethylsulfanyl-2-pyridinyl)-3-(3,3,4,4,5,5,5-heptafluoropentyl)pyrimidin-4-one
SMILESCCSc1cccnc1-c1cc(=O)n(CCC(F)(F)C(F)(F)C(F)(F)F)cn1
InChIInChI=1S/C16H14F7N3OS/c1-2-28-11-4-3-6-24-13(11)10-8-12(27)26(9-25-10)7-5-14(17,18)15(19,20)16(21,22)23/h3-4,6,8-9H,2,5,7H2,1H3
InChIKeyHQDOIPOVQNGEDX-UHFFFAOYSA-N
XLogP4.64
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.36
LogP ≤ 54.64
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-(3,3,4,4,5,5,5-heptafluoropentyl)pyrimidin-4-one?
The IUPAC name of 6-(3-ethylsulfanyl-2-pyridinyl)-3-(3,3,4,4,5,5,5-heptafluoropentyl)pyrimidin-4-one (CID 129181291) is 6-(3-ethylsulfanyl-2-pyridinyl)-3-(3,3,4,4,5,5,5-heptafluoropentyl)pyrimidin-4-one.
What is the SMILES notation for 6-(3-ethylsulfanyl-2-pyridinyl)-3-(3,3,4,4,5,5,5-heptafluoropentyl)pyrimidin-4-one?
The canonical SMILES for 6-(3-ethylsulfanyl-2-pyridinyl)-3-(3,3,4,4,5,5,5-heptafluoropentyl)pyrimidin-4-one is CCSc1cccnc1-c1cc(=O)n(CCC(F)(F)C(F)(F)C(F)(F)F)cn1.
What is the InChIKey of 6-(3-ethylsulfanyl-2-pyridinyl)-3-(3,3,4,4,5,5,5-heptafluoropentyl)pyrimidin-4-one?
The InChIKey is HQDOIPOVQNGEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F7N3OS/c1-2-28-11-4-3-6-24-13(11)10-8-12(27)26(9-25-10)7-5-14(17,18)15(19,20)16(21,22)23/h3-4,6,8-9H,2,5,7H2,1H3.
What are the key properties of 6-(3-ethylsulfanyl-2-pyridinyl)-3-(3,3,4,4,5,5,5-heptafluoropentyl)pyrimidin-4-one?
6-(3-ethylsulfanyl-2-pyridinyl)-3-(3,3,4,4,5,5,5-heptafluoropentyl)pyrimidin-4-one has a molecular weight of 429.36 g/mol, XLogP of 4.64, 7 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-(3,3,4,4,5,5,5-heptafluoropentyl)pyrimidin-4-one is sourced from PubChem (CID 129181291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).