2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one

C18H18F5N3O4S — CID 154691511

IUPAC2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one
SMILESCCS(=O)(=O)c1cc(C2CC2)cnc1-c1ncc(OCC(F)(F)C(F)(F)F)c(=O)n1C
InChIInChI=1S/C18H18F5N3O4S/c1-3-31(28,29)13-6-11(10-4-5-10)7-24-14(13)15-25-8-12(16(27)26(15)2)30-9-17(19,20)18(21,22)23/h6-8,10H,3-5,9H2,1-2H3
InChIKeyWRHTZBIGKNTGNH-UHFFFAOYSA-N
MW467.42 g/mol
LogP3.09
Rot. Bonds7

About 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one

2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one (PubChem CID 154691511) has the molecular formula C18H18F5N3O4S and a molecular weight of 467.42 g/mol. Its IUPAC name is 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one.

Molecular Properties

Compound Name2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one
PubChem CID154691511
Molecular FormulaC18H18F5N3O4S
Molecular Weight467.42 g/mol
Exact Mass467.09
IUPAC Name2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one
SMILESCCS(=O)(=O)c1cc(C2CC2)cnc1-c1ncc(OCC(F)(F)C(F)(F)F)c(=O)n1C
InChIInChI=1S/C18H18F5N3O4S/c1-3-31(28,29)13-6-11(10-4-5-10)7-24-14(13)15-25-8-12(16(27)26(15)2)30-9-17(19,20)18(21,22)23/h6-8,10H,3-5,9H2,1-2H3
InChIKeyWRHTZBIGKNTGNH-UHFFFAOYSA-N
XLogP3.09
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.42
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one 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-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one?
The IUPAC name of 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one (CID 154691511) is 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one.
What is the SMILES notation for 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one?
The canonical SMILES for 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one is CCS(=O)(=O)c1cc(C2CC2)cnc1-c1ncc(OCC(F)(F)C(F)(F)F)c(=O)n1C.
What is the InChIKey of 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one?
The InChIKey is WRHTZBIGKNTGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F5N3O4S/c1-3-31(28,29)13-6-11(10-4-5-10)7-24-14(13)15-25-8-12(16(27)26(15)2)30-9-17(19,20)18(21,22)23/h6-8,10H,3-5,9H2,1-2H3.
What are the key properties of 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one?
2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one has a molecular weight of 467.42 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-3-methyl-5-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-one is sourced from PubChem (CID 154691511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).