ethyl 3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoate

C13H18N4O3 — CID 3074860

IUPACethyl 3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoate
SMILESCCOC(=O)CC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C13H18N4O3/c1-2-20-12(19)10-11(18)16-6-8-17(9-7-16)13-14-4-3-5-15-13/h3-5H,2,6-10H2,1H3
InChIKeyPSHWHAAJKLYULP-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.08
Rot. Bonds4

About ethyl 3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoate

ethyl 3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoate (PubChem CID 3074860) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is ethyl 3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoate
PubChem CID3074860
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Nameethyl 3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoate
SMILESCCOC(=O)CC(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C13H18N4O3/c1-2-20-12(19)10-11(18)16-6-8-17(9-7-16)13-14-4-3-5-15-13/h3-5H,2,6-10H2,1H3
InChIKeyPSHWHAAJKLYULP-UHFFFAOYSA-N
XLogP0.08
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoate?
The IUPAC name of ethyl 3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoate (CID 3074860) is ethyl 3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoate.
What is the SMILES notation for ethyl 3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoate?
The canonical SMILES for ethyl 3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoate is CCOC(=O)CC(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of ethyl 3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoate?
The InChIKey is PSHWHAAJKLYULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-2-20-12(19)10-11(18)16-6-8-17(9-7-16)13-14-4-3-5-15-13/h3-5H,2,6-10H2,1H3.
What are the key properties of ethyl 3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoate?
ethyl 3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoate has a molecular weight of 278.31 g/mol, XLogP of 0.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoate is sourced from PubChem (CID 3074860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).