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

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Related Compounds

5-ethyl-2-[[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]pyridine
CID 77097083
5-[[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-N,N-dimethylpyridin-2-amine
CID 77084244
2-ethylsulfanyl-5-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]pyrimidine
CID 99929176
(3S)-3-(4-fluorophenyl)-1-(thiophen-3-ylmethyl)pyrrolidine
CID 95869700
1-[(4-fluorophenyl)methyl]-3-phenylpyrrolidine
CID 60603464
(3R)-3-(4-fluorophenyl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine
CID 99943201
5-[[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,3-thiazole
CID 172891886
1-[5-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine
CID 70769582
3-[[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 172891629
3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyridine
CID 16674606
4-[1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one
CID 136765581
4-[1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]pyrrolidin-3-yl]benzoic acid
CID 56894504

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).