2-[4-[2-(3-chlorophenoxy)ethyl]piperazin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid

C25H26ClFN4O3 — CID 110165828

IUPAC2-[4-[2-(3-chlorophenoxy)ethyl]piperazin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCN(CCOc3cccc(Cl)c3)CC2)nc1CCc1ccc(F)cc1
InChIInChI=1S/C25H26ClFN4O3/c26-19-2-1-3-21(16-19)34-15-14-30-10-12-31(13-11-30)25-28-17-22(24(32)33)23(29-25)9-6-18-4-7-20(27)8-5-18/h1-5,7-8,16-17H,6,9-15H2,(H,32,33)
InChIKeyAHRPXDWSRSGXEC-UHFFFAOYSA-N
MW484.96 g/mol
LogP3.95
Rot. Bonds9

About 2-[4-[2-(3-chlorophenoxy)ethyl]piperazin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid

2-[4-[2-(3-chlorophenoxy)ethyl]piperazin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid (PubChem CID 110165828) has the molecular formula C25H26ClFN4O3 and a molecular weight of 484.96 g/mol. Its IUPAC name is 2-[4-[2-(3-chlorophenoxy)ethyl]piperazin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[2-(3-chlorophenoxy)ethyl]piperazin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid
PubChem CID110165828
Molecular FormulaC25H26ClFN4O3
Molecular Weight484.96 g/mol
Exact Mass484.17
IUPAC Name2-[4-[2-(3-chlorophenoxy)ethyl]piperazin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCN(CCOc3cccc(Cl)c3)CC2)nc1CCc1ccc(F)cc1
InChIInChI=1S/C25H26ClFN4O3/c26-19-2-1-3-21(16-19)34-15-14-30-10-12-31(13-11-30)25-28-17-22(24(32)33)23(29-25)9-6-18-4-7-20(27)8-5-18/h1-5,7-8,16-17H,6,9-15H2,(H,32,33)
InChIKeyAHRPXDWSRSGXEC-UHFFFAOYSA-N
XLogP3.95
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.96
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(1-ethylindol-3-yl)ethyl]-2-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]pyrimidine-5-carboxylic acid
CID 110077541
4-[(3-chlorophenoxy)methyl]-2-morpholin-4-ylpyrimidine-5-carboxylic acid
CID 75538620
2-[2-(3-fluorophenoxy)ethylamino]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid
CID 110165816
2-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]piperazin-1-yl]-4-[3-(1-methylindol-3-yl)propyl]pyrimidine-5-carboxylic acid
CID 110165930
2-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethoxy]benzoic acid
CID 22680945
2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid
CID 110161728
2-(4-benzylpiperidin-1-yl)-4-[(3-chlorophenyl)methyl]pyrimidine-5-carboxylic acid
CID 175659320
1-[2-(3-chlorophenoxy)ethyl]-4-ethylpiperidine-4-carboxylic acid
CID 63126737
2-(4-chlorophenyl)-1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]ethanone
CID 110638356
1-[2-(3-chlorophenoxy)ethyl]-4-(3-fluorophenyl)sulfonylpiperazine
CID 18082849
1-[4-[2-(3-chlorophenoxy)ethyl]piperazin-1-yl]-2-methylpropan-2-ol
CID 63101220
1-(3-chlorophenyl)-4-[(4-fluorophenyl)methyl]piperazine
CID 763195

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-chlorophenoxy)ethyl]piperazin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[4-[2-(3-chlorophenoxy)ethyl]piperazin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid (CID 110165828) is 2-[4-[2-(3-chlorophenoxy)ethyl]piperazin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[4-[2-(3-chlorophenoxy)ethyl]piperazin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[4-[2-(3-chlorophenoxy)ethyl]piperazin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid is O=C(O)c1cnc(N2CCN(CCOc3cccc(Cl)c3)CC2)nc1CCc1ccc(F)cc1.
What is the InChIKey of 2-[4-[2-(3-chlorophenoxy)ethyl]piperazin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid?
The InChIKey is AHRPXDWSRSGXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN4O3/c26-19-2-1-3-21(16-19)34-15-14-30-10-12-31(13-11-30)25-28-17-22(24(32)33)23(29-25)9-6-18-4-7-20(27)8-5-18/h1-5,7-8,16-17H,6,9-15H2,(H,32,33).
What are the key properties of 2-[4-[2-(3-chlorophenoxy)ethyl]piperazin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid?
2-[4-[2-(3-chlorophenoxy)ethyl]piperazin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid has a molecular weight of 484.96 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-chlorophenoxy)ethyl]piperazin-1-yl]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 110165828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).