2-[1-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]cyclohexyl]acetic acid

C18H26N4O3 — CID 2421896

IUPAC2-[1-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(CC(=O)N2CCN(c3ncccn3)CC2)CCCCC1
InChIInChI=1S/C18H26N4O3/c23-15(13-18(14-16(24)25)5-2-1-3-6-18)21-9-11-22(12-10-21)17-19-7-4-8-20-17/h4,7-8H,1-3,5-6,9-14H2,(H,24,25)
InChIKeyYSPUKYSAADTDLV-UHFFFAOYSA-N
MW346.43 g/mol
LogP1.94
Rot. Bonds5

About 2-[1-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]cyclohexyl]acetic acid

2-[1-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]cyclohexyl]acetic acid (PubChem CID 2421896) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-[1-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]cyclohexyl]acetic acid
PubChem CID2421896
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name2-[1-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(CC(=O)N2CCN(c3ncccn3)CC2)CCCCC1
InChIInChI=1S/C18H26N4O3/c23-15(13-18(14-16(24)25)5-2-1-3-6-18)21-9-11-22(12-10-21)17-19-7-4-8-20-17/h4,7-8H,1-3,5-6,9-14H2,(H,24,25)
InChIKeyYSPUKYSAADTDLV-UHFFFAOYSA-N
XLogP1.94
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]cyclohexyl]acetic acid (CID 2421896) is 2-[1-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]cyclohexyl]acetic acid is O=C(O)CC1(CC(=O)N2CCN(c3ncccn3)CC2)CCCCC1.
What is the InChIKey of 2-[1-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]cyclohexyl]acetic acid?
The InChIKey is YSPUKYSAADTDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3/c23-15(13-18(14-16(24)25)5-2-1-3-6-18)21-9-11-22(12-10-21)17-19-7-4-8-20-17/h4,7-8H,1-3,5-6,9-14H2,(H,24,25).
What are the key properties of 2-[1-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]cyclohexyl]acetic acid?
2-[1-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]cyclohexyl]acetic acid has a molecular weight of 346.43 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]cyclohexyl]acetic acid is sourced from PubChem (CID 2421896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).