4-ethyl-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-2,3-dioxopiperazine-1-carboxamide

C17H23FN6O3 — CID 91814120

IUPAC4-ethyl-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-2,3-dioxopiperazine-1-carboxamide
SMILESCCN1CCN(C(=O)NCC2CCN(c3ncc(F)cn3)CC2)C(=O)C1=O
InChIInChI=1S/C17H23FN6O3/c1-2-22-7-8-24(15(26)14(22)25)17(27)21-9-12-3-5-23(6-4-12)16-19-10-13(18)11-20-16/h10-12H,2-9H2,1H3,(H,21,27)
InChIKeyBRKKOQGIJJSGJF-UHFFFAOYSA-N
MW378.41 g/mol
LogP0.23
Rot. Bonds4

About 4-ethyl-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-2,3-dioxopiperazine-1-carboxamide

4-ethyl-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-2,3-dioxopiperazine-1-carboxamide (PubChem CID 91814120) has the molecular formula C17H23FN6O3 and a molecular weight of 378.41 g/mol. Its IUPAC name is 4-ethyl-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-2,3-dioxopiperazine-1-carboxamide.

Molecular Properties

Compound Name4-ethyl-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-2,3-dioxopiperazine-1-carboxamide
PubChem CID91814120
Molecular FormulaC17H23FN6O3
Molecular Weight378.41 g/mol
Exact Mass378.18
IUPAC Name4-ethyl-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-2,3-dioxopiperazine-1-carboxamide
SMILESCCN1CCN(C(=O)NCC2CCN(c3ncc(F)cn3)CC2)C(=O)C1=O
InChIInChI=1S/C17H23FN6O3/c1-2-22-7-8-24(15(26)14(22)25)17(27)21-9-12-3-5-23(6-4-12)16-19-10-13(18)11-20-16/h10-12H,2-9H2,1H3,(H,21,27)
InChIKeyBRKKOQGIJJSGJF-UHFFFAOYSA-N
XLogP0.23
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-ethyl-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-2,3-dioxopiperazine-1-carboxamide 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 4-ethyl-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-2,3-dioxopiperazine-1-carboxamide?
The IUPAC name of 4-ethyl-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-2,3-dioxopiperazine-1-carboxamide (CID 91814120) is 4-ethyl-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-2,3-dioxopiperazine-1-carboxamide.
What is the SMILES notation for 4-ethyl-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-2,3-dioxopiperazine-1-carboxamide?
The canonical SMILES for 4-ethyl-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-2,3-dioxopiperazine-1-carboxamide is CCN1CCN(C(=O)NCC2CCN(c3ncc(F)cn3)CC2)C(=O)C1=O.
What is the InChIKey of 4-ethyl-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-2,3-dioxopiperazine-1-carboxamide?
The InChIKey is BRKKOQGIJJSGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN6O3/c1-2-22-7-8-24(15(26)14(22)25)17(27)21-9-12-3-5-23(6-4-12)16-19-10-13(18)11-20-16/h10-12H,2-9H2,1H3,(H,21,27).
What are the key properties of 4-ethyl-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-2,3-dioxopiperazine-1-carboxamide?
4-ethyl-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-2,3-dioxopiperazine-1-carboxamide has a molecular weight of 378.41 g/mol, XLogP of 0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-2,3-dioxopiperazine-1-carboxamide is sourced from PubChem (CID 91814120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).