2-(3-ethylsulfonyl-2-pyridinyl)-1-methyl-5-(2,2,3,3,3-pentafluoropropoxy)-2H-pyrimidine

C15H16F5N3O3S — CID 175164352

IUPAC2-(3-ethylsulfonyl-2-pyridinyl)-1-methyl-5-(2,2,3,3,3-pentafluoropropoxy)-2H-pyrimidine
SMILESCCS(=O)(=O)c1cccnc1C1N=CC(OCC(F)(F)C(F)(F)F)=CN1C
InChIInChI=1S/C15H16F5N3O3S/c1-3-27(24,25)11-5-4-6-21-12(11)13-22-7-10(8-23(13)2)26-9-14(16,17)15(18,19)20/h4-8,13H,3,9H2,1-2H3
InChIKeyCIEDGBSYVRNOSD-UHFFFAOYSA-N
MW413.37 g/mol
LogP2.95
Rot. Bonds6

About 2-(3-ethylsulfonyl-2-pyridinyl)-1-methyl-5-(2,2,3,3,3-pentafluoropropoxy)-2H-pyrimidine

2-(3-ethylsulfonyl-2-pyridinyl)-1-methyl-5-(2,2,3,3,3-pentafluoropropoxy)-2H-pyrimidine (PubChem CID 175164352) has the molecular formula C15H16F5N3O3S and a molecular weight of 413.37 g/mol. Its IUPAC name is 2-(3-ethylsulfonyl-2-pyridinyl)-1-methyl-5-(2,2,3,3,3-pentafluoropropoxy)-2H-pyrimidine.

Molecular Properties

Compound Name2-(3-ethylsulfonyl-2-pyridinyl)-1-methyl-5-(2,2,3,3,3-pentafluoropropoxy)-2H-pyrimidine
PubChem CID175164352
Molecular FormulaC15H16F5N3O3S
Molecular Weight413.37 g/mol
Exact Mass413.08
IUPAC Name2-(3-ethylsulfonyl-2-pyridinyl)-1-methyl-5-(2,2,3,3,3-pentafluoropropoxy)-2H-pyrimidine
SMILESCCS(=O)(=O)c1cccnc1C1N=CC(OCC(F)(F)C(F)(F)F)=CN1C
InChIInChI=1S/C15H16F5N3O3S/c1-3-27(24,25)11-5-4-6-21-12(11)13-22-7-10(8-23(13)2)26-9-14(16,17)15(18,19)20/h4-8,13H,3,9H2,1-2H3
InChIKeyCIEDGBSYVRNOSD-UHFFFAOYSA-N
XLogP2.95
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.37
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(3-ethylsulfonyl-2-pyridinyl)-1-methyl-5-(2,2,3,3,3-pentafluoropropoxy)-2H-pyrimidine 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-(3-ethylsulfonyl-2-pyridinyl)-1-methyl-5-(2,2,3,3,3-pentafluoropropoxy)-2H-pyrimidine?
The IUPAC name of 2-(3-ethylsulfonyl-2-pyridinyl)-1-methyl-5-(2,2,3,3,3-pentafluoropropoxy)-2H-pyrimidine (CID 175164352) is 2-(3-ethylsulfonyl-2-pyridinyl)-1-methyl-5-(2,2,3,3,3-pentafluoropropoxy)-2H-pyrimidine.
What is the SMILES notation for 2-(3-ethylsulfonyl-2-pyridinyl)-1-methyl-5-(2,2,3,3,3-pentafluoropropoxy)-2H-pyrimidine?
The canonical SMILES for 2-(3-ethylsulfonyl-2-pyridinyl)-1-methyl-5-(2,2,3,3,3-pentafluoropropoxy)-2H-pyrimidine is CCS(=O)(=O)c1cccnc1C1N=CC(OCC(F)(F)C(F)(F)F)=CN1C.
What is the InChIKey of 2-(3-ethylsulfonyl-2-pyridinyl)-1-methyl-5-(2,2,3,3,3-pentafluoropropoxy)-2H-pyrimidine?
The InChIKey is CIEDGBSYVRNOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F5N3O3S/c1-3-27(24,25)11-5-4-6-21-12(11)13-22-7-10(8-23(13)2)26-9-14(16,17)15(18,19)20/h4-8,13H,3,9H2,1-2H3.
What are the key properties of 2-(3-ethylsulfonyl-2-pyridinyl)-1-methyl-5-(2,2,3,3,3-pentafluoropropoxy)-2H-pyrimidine?
2-(3-ethylsulfonyl-2-pyridinyl)-1-methyl-5-(2,2,3,3,3-pentafluoropropoxy)-2H-pyrimidine has a molecular weight of 413.37 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonyl-2-pyridinyl)-1-methyl-5-(2,2,3,3,3-pentafluoropropoxy)-2H-pyrimidine is sourced from PubChem (CID 175164352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).