2-[4-[5-(4-chlorophenoxy)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]ethanol

C20H26ClN5O2 — CID 18432503

IUPAC2-[4-[5-(4-chlorophenoxy)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(c2nc(N3CCCC3)ncc2Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H26ClN5O2/c21-16-3-5-17(6-4-16)28-18-15-22-20(26-7-1-2-8-26)23-19(18)25-11-9-24(10-12-25)13-14-27/h3-6,15,27H,1-2,7-14H2
InChIKeyXOAWARANBODPIS-UHFFFAOYSA-N
MW403.91 g/mol
LogP2.64
Rot. Bonds6

About 2-[4-[5-(4-chlorophenoxy)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]ethanol

2-[4-[5-(4-chlorophenoxy)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]ethanol (PubChem CID 18432503) has the molecular formula C20H26ClN5O2 and a molecular weight of 403.91 g/mol. Its IUPAC name is 2-[4-[5-(4-chlorophenoxy)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[5-(4-chlorophenoxy)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]ethanol
PubChem CID18432503
Molecular FormulaC20H26ClN5O2
Molecular Weight403.91 g/mol
Exact Mass403.18
IUPAC Name2-[4-[5-(4-chlorophenoxy)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(c2nc(N3CCCC3)ncc2Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H26ClN5O2/c21-16-3-5-17(6-4-16)28-18-15-22-20(26-7-1-2-8-26)23-19(18)25-11-9-24(10-12-25)13-14-27/h3-6,15,27H,1-2,7-14H2
InChIKeyXOAWARANBODPIS-UHFFFAOYSA-N
XLogP2.64
TPSA64.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(4-chlorophenoxy)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[5-(4-chlorophenoxy)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]ethanol (CID 18432503) is 2-[4-[5-(4-chlorophenoxy)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[5-(4-chlorophenoxy)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[5-(4-chlorophenoxy)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]ethanol is OCCN1CCN(c2nc(N3CCCC3)ncc2Oc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[4-[5-(4-chlorophenoxy)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]ethanol?
The InChIKey is XOAWARANBODPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O2/c21-16-3-5-17(6-4-16)28-18-15-22-20(26-7-1-2-8-26)23-19(18)25-11-9-24(10-12-25)13-14-27/h3-6,15,27H,1-2,7-14H2.
What are the key properties of 2-[4-[5-(4-chlorophenoxy)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]ethanol?
2-[4-[5-(4-chlorophenoxy)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]ethanol has a molecular weight of 403.91 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(4-chlorophenoxy)-2-pyrrolidin-1-ylpyrimidin-4-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 18432503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).