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

C19H19F5N4O2S — CID 154691500

IUPAC2-[5-ethylsulfanyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]-2-methylpropanenitrile
SMILESCCSc1cc(C(C)(C)C#N)cnc1-c1ncc(OCC(F)(F)C(F)(F)F)c(=O)n1C
InChIInChI=1S/C19H19F5N4O2S/c1-5-31-13-6-11(17(2,3)9-25)7-26-14(13)15-27-8-12(16(29)28(15)4)30-10-18(20,21)19(22,23)24/h6-8H,5,10H2,1-4H3
InChIKeyUJUGTBSPQHOHRX-UHFFFAOYSA-N
MW462.44 g/mol
LogP4.33
Rot. Bonds7

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

2-[5-ethylsulfanyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]-2-methylpropanenitrile (PubChem CID 154691500) has the molecular formula C19H19F5N4O2S and a molecular weight of 462.44 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]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[5-ethylsulfanyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]-2-methylpropanenitrile
PubChem CID154691500
Molecular FormulaC19H19F5N4O2S
Molecular Weight462.44 g/mol
Exact Mass462.11
IUPAC Name2-[5-ethylsulfanyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]-2-methylpropanenitrile
SMILESCCSc1cc(C(C)(C)C#N)cnc1-c1ncc(OCC(F)(F)C(F)(F)F)c(=O)n1C
InChIInChI=1S/C19H19F5N4O2S/c1-5-31-13-6-11(17(2,3)9-25)7-26-14(13)15-27-8-12(16(29)28(15)4)30-10-18(20,21)19(22,23)24/h6-8H,5,10H2,1-4H3
InChIKeyUJUGTBSPQHOHRX-UHFFFAOYSA-N
XLogP4.33
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.44
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-[5-ethylsulfanyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]-2-methylpropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-2-methylpropanenitrile?
The IUPAC name of 2-[5-ethylsulfanyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]-2-methylpropanenitrile (CID 154691500) is 2-[5-ethylsulfanyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]-2-methylpropanenitrile.
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]-2-methylpropanenitrile?
The canonical SMILES for 2-[5-ethylsulfanyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]-2-methylpropanenitrile is CCSc1cc(C(C)(C)C#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]-2-methylpropanenitrile?
The InChIKey is UJUGTBSPQHOHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F5N4O2S/c1-5-31-13-6-11(17(2,3)9-25)7-26-14(13)15-27-8-12(16(29)28(15)4)30-10-18(20,21)19(22,23)24/h6-8H,5,10H2,1-4H3.
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]-2-methylpropanenitrile?
2-[5-ethylsulfanyl-6-[1-methyl-6-oxo-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-2-yl]-3-pyridinyl]-2-methylpropanenitrile has a molecular weight of 462.44 g/mol, XLogP of 4.33, 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]-2-methylpropanenitrile is sourced from PubChem (CID 154691500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).