5-fluoro-2-[4-[3-(4-fluorophenyl)sulfanylpropyl]piperazin-1-yl]pyrimidine

C17H20F2N4S — CID 15729886

IUPAC5-fluoro-2-[4-[3-(4-fluorophenyl)sulfanylpropyl]piperazin-1-yl]pyrimidine
SMILESFc1ccc(SCCCN2CCN(c3ncc(F)cn3)CC2)cc1
InChIInChI=1S/C17H20F2N4S/c18-14-2-4-16(5-3-14)24-11-1-6-22-7-9-23(10-8-22)17-20-12-15(19)13-21-17/h2-5,12-13H,1,6-11H2
InChIKeyXCFMFYBDKYADJX-UHFFFAOYSA-N
MW350.44 g/mol
LogP3.06
Rot. Bonds6

About 5-fluoro-2-[4-[3-(4-fluorophenyl)sulfanylpropyl]piperazin-1-yl]pyrimidine

5-fluoro-2-[4-[3-(4-fluorophenyl)sulfanylpropyl]piperazin-1-yl]pyrimidine (PubChem CID 15729886) has the molecular formula C17H20F2N4S and a molecular weight of 350.44 g/mol. Its IUPAC name is 5-fluoro-2-[4-[3-(4-fluorophenyl)sulfanylpropyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-fluoro-2-[4-[3-(4-fluorophenyl)sulfanylpropyl]piperazin-1-yl]pyrimidine
PubChem CID15729886
Molecular FormulaC17H20F2N4S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC Name5-fluoro-2-[4-[3-(4-fluorophenyl)sulfanylpropyl]piperazin-1-yl]pyrimidine
SMILESFc1ccc(SCCCN2CCN(c3ncc(F)cn3)CC2)cc1
InChIInChI=1S/C17H20F2N4S/c18-14-2-4-16(5-3-14)24-11-1-6-22-7-9-23(10-8-22)17-20-12-15(19)13-21-17/h2-5,12-13H,1,6-11H2
InChIKeyXCFMFYBDKYADJX-UHFFFAOYSA-N
XLogP3.06
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-Fluorophenyl)sulfanylpropyl]-4-pyridin-2-ylpiperazine
CID 57401706
2-[4-[3-(4-Fluorophenyl)sulfanylpropyl]piperazin-1-yl]pyrimidine
CID 57391216
2-{4-[(2,5-Difluorophenyl)sulfonyl]piperazin-1-yl}pyrimidine
CID 17375853
5-Fluoro-2-{4-[3-(4-fluoro-benzenesulfonyl)-propyl]-piperazin-1-yl}-pyrimidine
CID 15729898
2-[4-(3,5-Difluorophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 2349149
2-[4-(3,4-Difluorophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 6467094
2-[4-[2-[Bis(4-fluorophenyl)methylsulfanyl]ethyl]piperazin-1-yl]pyrimidine
CID 177381984
5-(Phenylthio)pyrimidine
CID 11275487
2-(3-Fluorophenyl)sulfanyl-4-piperazin-1-ylpyrimidine;hydrochloride
CID 70691346
2,4-Bis[(4-fluorophenyl)sulfanyl]pyrimidine
CID 901128
(3R4S)-3-(4-Fluorobenzenesulfonyl)-4-[4-(pyrimidin-2-YL)piperazin-1-YL]-1lambda6-thiolane-11-dione
CID 20897908
2-[2-[(2-Aminopyrimidin-4-yl)amino]ethyl]-1-cyano-3-(2-phenylsulfanylethyl)guanidine
CID 90667243

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[4-[3-(4-fluorophenyl)sulfanylpropyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 5-fluoro-2-[4-[3-(4-fluorophenyl)sulfanylpropyl]piperazin-1-yl]pyrimidine (CID 15729886) is 5-fluoro-2-[4-[3-(4-fluorophenyl)sulfanylpropyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 5-fluoro-2-[4-[3-(4-fluorophenyl)sulfanylpropyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 5-fluoro-2-[4-[3-(4-fluorophenyl)sulfanylpropyl]piperazin-1-yl]pyrimidine is Fc1ccc(SCCCN2CCN(c3ncc(F)cn3)CC2)cc1.
What is the InChIKey of 5-fluoro-2-[4-[3-(4-fluorophenyl)sulfanylpropyl]piperazin-1-yl]pyrimidine?
The InChIKey is XCFMFYBDKYADJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4S/c18-14-2-4-16(5-3-14)24-11-1-6-22-7-9-23(10-8-22)17-20-12-15(19)13-21-17/h2-5,12-13H,1,6-11H2.
What are the key properties of 5-fluoro-2-[4-[3-(4-fluorophenyl)sulfanylpropyl]piperazin-1-yl]pyrimidine?
5-fluoro-2-[4-[3-(4-fluorophenyl)sulfanylpropyl]piperazin-1-yl]pyrimidine has a molecular weight of 350.44 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[4-[3-(4-fluorophenyl)sulfanylpropyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 15729886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).