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

C14H12F5N3O2S — CID 154691519

IUPAC2-(3-ethylsulfanyl-2-pyridinyl)-5-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one
SMILESCCSc1cccnc1-c1ncc(OCC(F)(F)C(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C14H12F5N3O2S/c1-2-25-9-4-3-5-20-10(9)11-21-6-8(12(23)22-11)24-7-13(15,16)14(17,18)19/h3-6H,2,7H2,1H3,(H,21,22,23)
InChIKeyJWYQKOKWJKTTIU-UHFFFAOYSA-N
MW381.33 g/mol
LogP3.52
Rot. Bonds6

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

2-(3-ethylsulfanyl-2-pyridinyl)-5-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one (PubChem CID 154691519) has the molecular formula C14H12F5N3O2S and a molecular weight of 381.33 g/mol. Its IUPAC name is 2-(3-ethylsulfanyl-2-pyridinyl)-5-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-ethylsulfanyl-2-pyridinyl)-5-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one
PubChem CID154691519
Molecular FormulaC14H12F5N3O2S
Molecular Weight381.33 g/mol
Exact Mass381.06
IUPAC Name2-(3-ethylsulfanyl-2-pyridinyl)-5-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one
SMILESCCSc1cccnc1-c1ncc(OCC(F)(F)C(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C14H12F5N3O2S/c1-2-25-9-4-3-5-20-10(9)11-21-6-8(12(23)22-11)24-7-13(15,16)14(17,18)19/h3-6H,2,7H2,1H3,(H,21,22,23)
InChIKeyJWYQKOKWJKTTIU-UHFFFAOYSA-N
XLogP3.52
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.33
LogP ≤ 53.52
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-(3-ethylsulfanyl-2-pyridinyl)-5-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-ethylsulfanyl-2-pyridinyl)-5-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one (CID 154691519) is 2-(3-ethylsulfanyl-2-pyridinyl)-5-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-ethylsulfanyl-2-pyridinyl)-5-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-ethylsulfanyl-2-pyridinyl)-5-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one is CCSc1cccnc1-c1ncc(OCC(F)(F)C(F)(F)F)c(=O)[nH]1.
What is the InChIKey of 2-(3-ethylsulfanyl-2-pyridinyl)-5-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one?
The InChIKey is JWYQKOKWJKTTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F5N3O2S/c1-2-25-9-4-3-5-20-10(9)11-21-6-8(12(23)22-11)24-7-13(15,16)14(17,18)19/h3-6H,2,7H2,1H3,(H,21,22,23).
What are the key properties of 2-(3-ethylsulfanyl-2-pyridinyl)-5-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one?
2-(3-ethylsulfanyl-2-pyridinyl)-5-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one has a molecular weight of 381.33 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfanyl-2-pyridinyl)-5-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 154691519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).