2-[4-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]piperazin-1-yl]pyrimidine

C24H27ClN4O — CID 10574272

IUPAC2-[4-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]piperazin-1-yl]pyrimidine
SMILESClc1ccc(OCCc2ccccc2)c(CCN2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C24H27ClN4O/c25-22-7-8-23(30-18-10-20-5-2-1-3-6-20)21(19-22)9-13-28-14-16-29(17-15-28)24-26-11-4-12-27-24/h1-8,11-12,19H,9-10,13-18H2
InChIKeyPVWHKQCDSLCNIO-UHFFFAOYSA-N
MW422.96 g/mol
LogP4.12
Rot. Bonds8

About 2-[4-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]piperazin-1-yl]pyrimidine

2-[4-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]piperazin-1-yl]pyrimidine (PubChem CID 10574272) has the molecular formula C24H27ClN4O and a molecular weight of 422.96 g/mol. Its IUPAC name is 2-[4-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]piperazin-1-yl]pyrimidine
PubChem CID10574272
Molecular FormulaC24H27ClN4O
Molecular Weight422.96 g/mol
Exact Mass422.19
IUPAC Name2-[4-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]piperazin-1-yl]pyrimidine
SMILESClc1ccc(OCCc2ccccc2)c(CCN2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C24H27ClN4O/c25-22-7-8-23(30-18-10-20-5-2-1-3-6-20)21(19-22)9-13-28-14-16-29(17-15-28)24-26-11-4-12-27-24/h1-8,11-12,19H,9-10,13-18H2
InChIKeyPVWHKQCDSLCNIO-UHFFFAOYSA-N
XLogP4.12
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]piperazin-1-yl]pyrimidine (CID 10574272) is 2-[4-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]piperazin-1-yl]pyrimidine is Clc1ccc(OCCc2ccccc2)c(CCN2CCN(c3ncccn3)CC2)c1.
What is the InChIKey of 2-[4-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]piperazin-1-yl]pyrimidine?
The InChIKey is PVWHKQCDSLCNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O/c25-22-7-8-23(30-18-10-20-5-2-1-3-6-20)21(19-22)9-13-28-14-16-29(17-15-28)24-26-11-4-12-27-24/h1-8,11-12,19H,9-10,13-18H2.
What are the key properties of 2-[4-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]piperazin-1-yl]pyrimidine?
2-[4-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]piperazin-1-yl]pyrimidine has a molecular weight of 422.96 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 10574272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).