2-[4-[3-[5-chloro-2-(2-phenylethoxy)phenyl]propyl]piperazin-1-yl]pyrimidine

C25H29ClN4O — CID 11797218

IUPAC2-[4-[3-[5-chloro-2-(2-phenylethoxy)phenyl]propyl]piperazin-1-yl]pyrimidine
SMILESClc1ccc(OCCc2ccccc2)c(CCCN2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C25H29ClN4O/c26-23-9-10-24(31-19-11-21-6-2-1-3-7-21)22(20-23)8-4-14-29-15-17-30(18-16-29)25-27-12-5-13-28-25/h1-3,5-7,9-10,12-13,20H,4,8,11,14-19H2
InChIKeyOIVUHYORRWTYGO-UHFFFAOYSA-N
MW436.99 g/mol
LogP4.51
Rot. Bonds9

About 2-[4-[3-[5-chloro-2-(2-phenylethoxy)phenyl]propyl]piperazin-1-yl]pyrimidine

2-[4-[3-[5-chloro-2-(2-phenylethoxy)phenyl]propyl]piperazin-1-yl]pyrimidine (PubChem CID 11797218) has the molecular formula C25H29ClN4O and a molecular weight of 436.99 g/mol. Its IUPAC name is 2-[4-[3-[5-chloro-2-(2-phenylethoxy)phenyl]propyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[3-[5-chloro-2-(2-phenylethoxy)phenyl]propyl]piperazin-1-yl]pyrimidine
PubChem CID11797218
Molecular FormulaC25H29ClN4O
Molecular Weight436.99 g/mol
Exact Mass436.20
IUPAC Name2-[4-[3-[5-chloro-2-(2-phenylethoxy)phenyl]propyl]piperazin-1-yl]pyrimidine
SMILESClc1ccc(OCCc2ccccc2)c(CCCN2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C25H29ClN4O/c26-23-9-10-24(31-19-11-21-6-2-1-3-7-21)22(20-23)8-4-14-29-15-17-30(18-16-29)25-27-12-5-13-28-25/h1-3,5-7,9-10,12-13,20H,4,8,11,14-19H2
InChIKeyOIVUHYORRWTYGO-UHFFFAOYSA-N
XLogP4.51
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.99
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[5-chloro-2-(2-phenylethoxy)phenyl]propyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[3-[5-chloro-2-(2-phenylethoxy)phenyl]propyl]piperazin-1-yl]pyrimidine (CID 11797218) is 2-[4-[3-[5-chloro-2-(2-phenylethoxy)phenyl]propyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[3-[5-chloro-2-(2-phenylethoxy)phenyl]propyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[3-[5-chloro-2-(2-phenylethoxy)phenyl]propyl]piperazin-1-yl]pyrimidine is Clc1ccc(OCCc2ccccc2)c(CCCN2CCN(c3ncccn3)CC2)c1.
What is the InChIKey of 2-[4-[3-[5-chloro-2-(2-phenylethoxy)phenyl]propyl]piperazin-1-yl]pyrimidine?
The InChIKey is OIVUHYORRWTYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O/c26-23-9-10-24(31-19-11-21-6-2-1-3-7-21)22(20-23)8-4-14-29-15-17-30(18-16-29)25-27-12-5-13-28-25/h1-3,5-7,9-10,12-13,20H,4,8,11,14-19H2.
What are the key properties of 2-[4-[3-[5-chloro-2-(2-phenylethoxy)phenyl]propyl]piperazin-1-yl]pyrimidine?
2-[4-[3-[5-chloro-2-(2-phenylethoxy)phenyl]propyl]piperazin-1-yl]pyrimidine has a molecular weight of 436.99 g/mol, XLogP of 4.51, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[5-chloro-2-(2-phenylethoxy)phenyl]propyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 11797218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).