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

C17H15F5N4O2S — CID 154691512

IUPAC2-[5-ethylsulfanyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]acetonitrile
SMILESCCSc1cc(CC#N)cnc1-c1ncc(OCC(F)(F)C(F)(F)F)c(=O)n1C
InChIInChI=1S/C17H15F5N4O2S/c1-3-29-12-6-10(4-5-23)7-24-13(12)14-25-8-11(15(27)26(14)2)28-9-16(18,19)17(20,21)22/h6-8H,3-4,9H2,1-2H3
InChIKeyYLXNIFZXAOUXIG-UHFFFAOYSA-N
MW434.39 g/mol
LogP3.60
Rot. Bonds7

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

2-[5-ethylsulfanyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]acetonitrile (PubChem CID 154691512) has the molecular formula C17H15F5N4O2S and a molecular weight of 434.39 g/mol. Its IUPAC name is 2-[5-ethylsulfanyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[5-ethylsulfanyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]acetonitrile
PubChem CID154691512
Molecular FormulaC17H15F5N4O2S
Molecular Weight434.39 g/mol
Exact Mass434.08
IUPAC Name2-[5-ethylsulfanyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]acetonitrile
SMILESCCSc1cc(CC#N)cnc1-c1ncc(OCC(F)(F)C(F)(F)F)c(=O)n1C
InChIInChI=1S/C17H15F5N4O2S/c1-3-29-12-6-10(4-5-23)7-24-13(12)14-25-8-11(15(27)26(14)2)28-9-16(18,19)17(20,21)22/h6-8H,3-4,9H2,1-2H3
InChIKeyYLXNIFZXAOUXIG-UHFFFAOYSA-N
XLogP3.60
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.39
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-ethylsulfanyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[5-ethylsulfanyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]acetonitrile (CID 154691512) is 2-[5-ethylsulfanyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[5-ethylsulfanyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[5-ethylsulfanyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]acetonitrile is CCSc1cc(CC#N)cnc1-c1ncc(OCC(F)(F)C(F)(F)F)c(=O)n1C.
What is the InChIKey of 2-[5-ethylsulfanyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]acetonitrile?
The InChIKey is YLXNIFZXAOUXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F5N4O2S/c1-3-29-12-6-10(4-5-23)7-24-13(12)14-25-8-11(15(27)26(14)2)28-9-16(18,19)17(20,21)22/h6-8H,3-4,9H2,1-2H3.
What are the key properties of 2-[5-ethylsulfanyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]acetonitrile?
2-[5-ethylsulfanyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]acetonitrile has a molecular weight of 434.39 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethylsulfanyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]acetonitrile is sourced from PubChem (CID 154691512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).