ethyl 2-cyano-2-[5-ethylsulfanyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]acetate

C20H19F5N4O4S — CID 154691524

IUPACethyl 2-cyano-2-[5-ethylsulfanyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]acetate
SMILESCCOC(=O)C(C#N)c1cnc(-c2ncc(OCC(F)(F)C(F)(F)F)c(=O)n2C)c(SCC)c1
InChIInChI=1S/C20H19F5N4O4S/c1-4-32-18(31)12(7-26)11-6-14(34-5-2)15(27-8-11)16-28-9-13(17(30)29(16)3)33-10-19(21,22)20(23,24)25/h6,8-9,12H,4-5,10H2,1-3H3
InChIKeyUJXZTWPVJSYDEV-UHFFFAOYSA-N
MW506.45 g/mol
LogP3.70
Rot. Bonds9

About ethyl 2-cyano-2-[5-ethylsulfanyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]acetate

ethyl 2-cyano-2-[5-ethylsulfanyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]acetate (PubChem CID 154691524) has the molecular formula C20H19F5N4O4S and a molecular weight of 506.45 g/mol. Its IUPAC name is ethyl 2-cyano-2-[5-ethylsulfanyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[5-ethylsulfanyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]acetate
PubChem CID154691524
Molecular FormulaC20H19F5N4O4S
Molecular Weight506.45 g/mol
Exact Mass506.10
IUPAC Nameethyl 2-cyano-2-[5-ethylsulfanyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]acetate
SMILESCCOC(=O)C(C#N)c1cnc(-c2ncc(OCC(F)(F)C(F)(F)F)c(=O)n2C)c(SCC)c1
InChIInChI=1S/C20H19F5N4O4S/c1-4-32-18(31)12(7-26)11-6-14(34-5-2)15(27-8-11)16-28-9-13(17(30)29(16)3)33-10-19(21,22)20(23,24)25/h6,8-9,12H,4-5,10H2,1-3H3
InChIKeyUJXZTWPVJSYDEV-UHFFFAOYSA-N
XLogP3.70
TPSA107.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.45
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 ethyl 2-cyano-2-[5-ethylsulfanyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-cyano-2-[5-ethylsulfanyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]acetate (CID 154691524) is ethyl 2-cyano-2-[5-ethylsulfanyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-cyano-2-[5-ethylsulfanyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-cyano-2-[5-ethylsulfanyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]acetate is CCOC(=O)C(C#N)c1cnc(-c2ncc(OCC(F)(F)C(F)(F)F)c(=O)n2C)c(SCC)c1.
What is the InChIKey of ethyl 2-cyano-2-[5-ethylsulfanyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]acetate?
The InChIKey is UJXZTWPVJSYDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F5N4O4S/c1-4-32-18(31)12(7-26)11-6-14(34-5-2)15(27-8-11)16-28-9-13(17(30)29(16)3)33-10-19(21,22)20(23,24)25/h6,8-9,12H,4-5,10H2,1-3H3.
What are the key properties of ethyl 2-cyano-2-[5-ethylsulfanyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]acetate?
ethyl 2-cyano-2-[5-ethylsulfanyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]acetate has a molecular weight of 506.45 g/mol, XLogP of 3.70, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-[5-ethylsulfanyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]acetate is sourced from PubChem (CID 154691524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).