2-ethylsulfanyl-5-[[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]pyrimidine

C17H20FN3S — CID 74240292

IUPAC2-ethylsulfanyl-5-[[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]pyrimidine
SMILESCCSc1ncc(CN2CCC(c3ccc(F)cc3)C2)cn1
InChIInChI=1S/C17H20FN3S/c1-2-22-17-19-9-13(10-20-17)11-21-8-7-15(12-21)14-3-5-16(18)6-4-14/h3-6,9-10,15H,2,7-8,11-12H2,1H3
InChIKeyNOWFSPXFNZLJFD-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.72
Rot. Bonds5

About 2-ethylsulfanyl-5-[[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]pyrimidine

2-ethylsulfanyl-5-[[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]pyrimidine (PubChem CID 74240292) has the molecular formula C17H20FN3S and a molecular weight of 317.43 g/mol. Its IUPAC name is 2-ethylsulfanyl-5-[[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]pyrimidine.

Molecular Properties

Compound Name2-ethylsulfanyl-5-[[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]pyrimidine
PubChem CID74240292
Molecular FormulaC17H20FN3S
Molecular Weight317.43 g/mol
Exact Mass317.14
IUPAC Name2-ethylsulfanyl-5-[[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]pyrimidine
SMILESCCSc1ncc(CN2CCC(c3ccc(F)cc3)C2)cn1
InChIInChI=1S/C17H20FN3S/c1-2-22-17-19-9-13(10-20-17)11-21-8-7-15(12-21)14-3-5-16(18)6-4-14/h3-6,9-10,15H,2,7-8,11-12H2,1H3
InChIKeyNOWFSPXFNZLJFD-UHFFFAOYSA-N
XLogP3.72
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-ethylsulfanyl-5-[[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]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-ethylsulfanyl-5-[[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]pyrimidine?
The IUPAC name of 2-ethylsulfanyl-5-[[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]pyrimidine (CID 74240292) is 2-ethylsulfanyl-5-[[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]pyrimidine.
What is the SMILES notation for 2-ethylsulfanyl-5-[[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]pyrimidine?
The canonical SMILES for 2-ethylsulfanyl-5-[[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]pyrimidine is CCSc1ncc(CN2CCC(c3ccc(F)cc3)C2)cn1.
What is the InChIKey of 2-ethylsulfanyl-5-[[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]pyrimidine?
The InChIKey is NOWFSPXFNZLJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3S/c1-2-22-17-19-9-13(10-20-17)11-21-8-7-15(12-21)14-3-5-16(18)6-4-14/h3-6,9-10,15H,2,7-8,11-12H2,1H3.
What are the key properties of 2-ethylsulfanyl-5-[[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]pyrimidine?
2-ethylsulfanyl-5-[[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]pyrimidine has a molecular weight of 317.43 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-5-[[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]pyrimidine is sourced from PubChem (CID 74240292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).