ethyl 6-oxo-4-phenyl-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate

C18H23N3O3 — CID 666896

IUPACethyl 6-oxo-4-phenyl-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(=O)NC(N2CCCCC2)=NC1c1ccccc1
InChIInChI=1S/C18H23N3O3/c1-2-24-17(23)14-15(13-9-5-3-6-10-13)19-18(20-16(14)22)21-11-7-4-8-12-21/h3,5-6,9-10,14-15H,2,4,7-8,11-12H2,1H3,(H,19,20,22)
InChIKeyLRKQBHOIUNSART-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.88
Rot. Bonds3

About ethyl 6-oxo-4-phenyl-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-oxo-4-phenyl-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 666896) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is ethyl 6-oxo-4-phenyl-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-oxo-4-phenyl-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID666896
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Nameethyl 6-oxo-4-phenyl-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(=O)NC(N2CCCCC2)=NC1c1ccccc1
InChIInChI=1S/C18H23N3O3/c1-2-24-17(23)14-15(13-9-5-3-6-10-13)19-18(20-16(14)22)21-11-7-4-8-12-21/h3,5-6,9-10,14-15H,2,4,7-8,11-12H2,1H3,(H,19,20,22)
InChIKeyLRKQBHOIUNSART-UHFFFAOYSA-N
XLogP1.88
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 6-oxo-4-phenyl-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate 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 6-oxo-4-phenyl-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-oxo-4-phenyl-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate (CID 666896) is ethyl 6-oxo-4-phenyl-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-oxo-4-phenyl-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-oxo-4-phenyl-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1C(=O)NC(N2CCCCC2)=NC1c1ccccc1.
What is the InChIKey of ethyl 6-oxo-4-phenyl-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is LRKQBHOIUNSART-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-2-24-17(23)14-15(13-9-5-3-6-10-13)19-18(20-16(14)22)21-11-7-4-8-12-21/h3,5-6,9-10,14-15H,2,4,7-8,11-12H2,1H3,(H,19,20,22).
What are the key properties of ethyl 6-oxo-4-phenyl-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-oxo-4-phenyl-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-oxo-4-phenyl-2-piperidin-1-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 666896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).