1-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4-prop-2-enylquinoxaline-2,3-dione

C21H22N6O3 — CID 50802539

IUPAC1-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4-prop-2-enylquinoxaline-2,3-dione
SMILESC=CCn1c(=O)c(=O)n(CC(=O)N2CCN(c3ncccn3)CC2)c2ccccc21
InChIInChI=1S/C21H22N6O3/c1-2-10-26-16-6-3-4-7-17(16)27(20(30)19(26)29)15-18(28)24-11-13-25(14-12-24)21-22-8-5-9-23-21/h2-9H,1,10-15H2
InChIKeyQWZFTDOAWGGQFL-UHFFFAOYSA-N
MW406.45 g/mol
LogP0.49
Rot. Bonds5

About 1-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4-prop-2-enylquinoxaline-2,3-dione

1-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4-prop-2-enylquinoxaline-2,3-dione (PubChem CID 50802539) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is 1-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4-prop-2-enylquinoxaline-2,3-dione.

Molecular Properties

Compound Name1-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4-prop-2-enylquinoxaline-2,3-dione
PubChem CID50802539
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Name1-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4-prop-2-enylquinoxaline-2,3-dione
SMILESC=CCn1c(=O)c(=O)n(CC(=O)N2CCN(c3ncccn3)CC2)c2ccccc21
InChIInChI=1S/C21H22N6O3/c1-2-10-26-16-6-3-4-7-17(16)27(20(30)19(26)29)15-18(28)24-11-13-25(14-12-24)21-22-8-5-9-23-21/h2-9H,1,10-15H2
InChIKeyQWZFTDOAWGGQFL-UHFFFAOYSA-N
XLogP0.49
TPSA93.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4-prop-2-enylquinoxaline-2,3-dione with MolForge

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

Launch Full Analysis

Related Compounds

3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1H-benzimidazol-2-one
CID 113195210
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17148603
1-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-prop-2-enylquinoxaline-2,3-dione
CID 50802548
3-methyl-1-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]quinoxalin-2-one
CID 46324411
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyrrolidin-1-ylethanone
CID 110688001
3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2H-phthalazine-1,4-dione
CID 40711327
1-methyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzimidazol-2-one
CID 51320635
4-oxo-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phthalazine-1-carboxylic acid
CID 16611070
1-benzyl-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrimidine-2,4-dione
CID 9269366
1-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-4-prop-2-enylquinoxaline-2,3-dione
CID 46375698
2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17449068
2-(4-methylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 108995384

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4-prop-2-enylquinoxaline-2,3-dione?
The IUPAC name of 1-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4-prop-2-enylquinoxaline-2,3-dione (CID 50802539) is 1-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4-prop-2-enylquinoxaline-2,3-dione.
What is the SMILES notation for 1-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4-prop-2-enylquinoxaline-2,3-dione?
The canonical SMILES for 1-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4-prop-2-enylquinoxaline-2,3-dione is C=CCn1c(=O)c(=O)n(CC(=O)N2CCN(c3ncccn3)CC2)c2ccccc21.
What is the InChIKey of 1-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4-prop-2-enylquinoxaline-2,3-dione?
The InChIKey is QWZFTDOAWGGQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-2-10-26-16-6-3-4-7-17(16)27(20(30)19(26)29)15-18(28)24-11-13-25(14-12-24)21-22-8-5-9-23-21/h2-9H,1,10-15H2.
What are the key properties of 1-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4-prop-2-enylquinoxaline-2,3-dione?
1-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4-prop-2-enylquinoxaline-2,3-dione has a molecular weight of 406.45 g/mol, XLogP of 0.49, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4-prop-2-enylquinoxaline-2,3-dione is sourced from PubChem (CID 50802539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).