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

C26H29ClN4O5 — CID 18986861

IUPAC2-[4-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]piperazin-1-yl]pyrimidine;oxalic acid
SMILESClc1ccc(OCCc2ccccc2)c(CCN2CCN(c3ncccn3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C24H27ClN4O.C2H2O4/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;3-1(4)2(5)6/h1-8,11-12,19H,9-10,13-18H2;(H,3,4)(H,5,6)
InChIKeyGMBGUJQNZWBFLW-UHFFFAOYSA-N
MW512.99 g/mol
LogP3.27
Rot. Bonds8

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

2-[4-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]piperazin-1-yl]pyrimidine;oxalic acid (PubChem CID 18986861) has the molecular formula C26H29ClN4O5 and a molecular weight of 512.99 g/mol. Its IUPAC name is 2-[4-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]piperazin-1-yl]pyrimidine;oxalic acid.

Molecular Properties

Compound Name2-[4-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]piperazin-1-yl]pyrimidine;oxalic acid
PubChem CID18986861
Molecular FormulaC26H29ClN4O5
Molecular Weight512.99 g/mol
Exact Mass512.18
IUPAC Name2-[4-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]piperazin-1-yl]pyrimidine;oxalic acid
SMILESClc1ccc(OCCc2ccccc2)c(CCN2CCN(c3ncccn3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C24H27ClN4O.C2H2O4/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;3-1(4)2(5)6/h1-8,11-12,19H,9-10,13-18H2;(H,3,4)(H,5,6)
InChIKeyGMBGUJQNZWBFLW-UHFFFAOYSA-N
XLogP3.27
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.99
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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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;oxalic acid?
The IUPAC name of 2-[4-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]piperazin-1-yl]pyrimidine;oxalic acid (CID 18986861) is 2-[4-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]piperazin-1-yl]pyrimidine;oxalic acid.
What is the SMILES notation for 2-[4-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]piperazin-1-yl]pyrimidine;oxalic acid?
The canonical SMILES for 2-[4-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]piperazin-1-yl]pyrimidine;oxalic acid is Clc1ccc(OCCc2ccccc2)c(CCN2CCN(c3ncccn3)CC2)c1.O=C(O)C(=O)O.
What is the InChIKey of 2-[4-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]piperazin-1-yl]pyrimidine;oxalic acid?
The InChIKey is GMBGUJQNZWBFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O.C2H2O4/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;3-1(4)2(5)6/h1-8,11-12,19H,9-10,13-18H2;(H,3,4)(H,5,6).
What are the key properties of 2-[4-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]piperazin-1-yl]pyrimidine;oxalic acid?
2-[4-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]piperazin-1-yl]pyrimidine;oxalic acid has a molecular weight of 512.99 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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;oxalic acid is sourced from PubChem (CID 18986861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).