2-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]pyrimidine

C17H21FN4O — CID 57396484

IUPAC2-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]pyrimidine
SMILESFc1ccc(OCCCN2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C17H21FN4O/c18-15-3-5-16(6-4-15)23-14-2-9-21-10-12-22(13-11-21)17-19-7-1-8-20-17/h1,3-8H,2,9-14H2
InChIKeyFGFQEEFTBWHCLW-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.21
Rot. Bonds6

About 2-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]pyrimidine

2-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]pyrimidine (PubChem CID 57396484) has the molecular formula C17H21FN4O and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]pyrimidine
PubChem CID57396484
Molecular FormulaC17H21FN4O
Molecular Weight316.38 g/mol
Exact Mass316.17
IUPAC Name2-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]pyrimidine
SMILESFc1ccc(OCCCN2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C17H21FN4O/c18-15-3-5-16(6-4-15)23-14-2-9-21-10-12-22(13-11-21)17-19-7-1-8-20-17/h1,3-8H,2,9-14H2
InChIKeyFGFQEEFTBWHCLW-UHFFFAOYSA-N
XLogP2.21
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.21
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]pyrimidine (CID 57396484) is 2-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]pyrimidine is Fc1ccc(OCCCN2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of 2-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]pyrimidine?
The InChIKey is FGFQEEFTBWHCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O/c18-15-3-5-16(6-4-15)23-14-2-9-21-10-12-22(13-11-21)17-19-7-1-8-20-17/h1,3-8H,2,9-14H2.
What are the key properties of 2-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]pyrimidine?
2-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]pyrimidine has a molecular weight of 316.38 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 57396484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).