3,3-diethyl-5-[2-(4-pyrimidin-4-ylpiperazin-1-yl)ethyl]oxolan-2-one

C18H28N4O2 — CID 122695726

IUPAC3,3-diethyl-5-[2-(4-pyrimidin-4-ylpiperazin-1-yl)ethyl]oxolan-2-one
SMILESCCC1(CC)CC(CCN2CCN(c3ccncn3)CC2)OC1=O
InChIInChI=1S/C18H28N4O2/c1-3-18(4-2)13-15(24-17(18)23)6-8-21-9-11-22(12-10-21)16-5-7-19-14-20-16/h5,7,14-15H,3-4,6,8-13H2,1-2H3
InChIKeyFLHZZMOEVMYJMB-UHFFFAOYSA-N
MW332.45 g/mol
LogP2.11
Rot. Bonds6

About 3,3-diethyl-5-[2-(4-pyrimidin-4-ylpiperazin-1-yl)ethyl]oxolan-2-one

3,3-diethyl-5-[2-(4-pyrimidin-4-ylpiperazin-1-yl)ethyl]oxolan-2-one (PubChem CID 122695726) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 3,3-diethyl-5-[2-(4-pyrimidin-4-ylpiperazin-1-yl)ethyl]oxolan-2-one.

Molecular Properties

Compound Name3,3-diethyl-5-[2-(4-pyrimidin-4-ylpiperazin-1-yl)ethyl]oxolan-2-one
PubChem CID122695726
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name3,3-diethyl-5-[2-(4-pyrimidin-4-ylpiperazin-1-yl)ethyl]oxolan-2-one
SMILESCCC1(CC)CC(CCN2CCN(c3ccncn3)CC2)OC1=O
InChIInChI=1S/C18H28N4O2/c1-3-18(4-2)13-15(24-17(18)23)6-8-21-9-11-22(12-10-21)16-5-7-19-14-20-16/h5,7,14-15H,3-4,6,8-13H2,1-2H3
InChIKeyFLHZZMOEVMYJMB-UHFFFAOYSA-N
XLogP2.11
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-5-[2-(4-pyrimidin-4-ylpiperazin-1-yl)ethyl]oxolan-2-one?
The IUPAC name of 3,3-diethyl-5-[2-(4-pyrimidin-4-ylpiperazin-1-yl)ethyl]oxolan-2-one (CID 122695726) is 3,3-diethyl-5-[2-(4-pyrimidin-4-ylpiperazin-1-yl)ethyl]oxolan-2-one.
What is the SMILES notation for 3,3-diethyl-5-[2-(4-pyrimidin-4-ylpiperazin-1-yl)ethyl]oxolan-2-one?
The canonical SMILES for 3,3-diethyl-5-[2-(4-pyrimidin-4-ylpiperazin-1-yl)ethyl]oxolan-2-one is CCC1(CC)CC(CCN2CCN(c3ccncn3)CC2)OC1=O.
What is the InChIKey of 3,3-diethyl-5-[2-(4-pyrimidin-4-ylpiperazin-1-yl)ethyl]oxolan-2-one?
The InChIKey is FLHZZMOEVMYJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-3-18(4-2)13-15(24-17(18)23)6-8-21-9-11-22(12-10-21)16-5-7-19-14-20-16/h5,7,14-15H,3-4,6,8-13H2,1-2H3.
What are the key properties of 3,3-diethyl-5-[2-(4-pyrimidin-4-ylpiperazin-1-yl)ethyl]oxolan-2-one?
3,3-diethyl-5-[2-(4-pyrimidin-4-ylpiperazin-1-yl)ethyl]oxolan-2-one has a molecular weight of 332.45 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-5-[2-(4-pyrimidin-4-ylpiperazin-1-yl)ethyl]oxolan-2-one is sourced from PubChem (CID 122695726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).