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

C21H22N6O3 — CID 9269366

IUPAC1-benzyl-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrimidine-2,4-dione
SMILESO=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H22N6O3/c28-18-7-10-26(15-17-5-2-1-3-6-17)21(30)27(18)16-19(29)24-11-13-25(14-12-24)20-22-8-4-9-23-20/h1-10H,11-16H2
InChIKeyZLJDTKDLMBJVDZ-UHFFFAOYSA-N
MW406.45 g/mol
LogP0.20
Rot. Bonds5

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

1-benzyl-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrimidine-2,4-dione (PubChem CID 9269366) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is 1-benzyl-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-benzyl-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrimidine-2,4-dione
PubChem CID9269366
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Name1-benzyl-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrimidine-2,4-dione
SMILESO=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H22N6O3/c28-18-7-10-26(15-17-5-2-1-3-6-17)21(30)27(18)16-19(29)24-11-13-25(14-12-24)20-22-8-4-9-23-20/h1-10H,11-16H2
InChIKeyZLJDTKDLMBJVDZ-UHFFFAOYSA-N
XLogP0.20
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 ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-benzyl-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrimidine-2,4-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

(3R)-1-[2-(3-benzyl-2,6-dioxopyrimidin-1-yl)acetyl]piperidine-3-carboxylic acid
CID 129467529
1-benzyl-3-[2-oxo-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethyl]pyrimidine-2,4-dione
CID 112823560
3-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-1-benzylpyrimidine-2,4-dione;hydrochloride
CID 119519138
1-[(2-methylphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrimidine-2,4-dione
CID 50755410
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-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 8595561
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 34160717
2-(3-benzyl-2,6-dioxopyrimidin-1-yl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]acetamide
CID 16625861
4-oxo-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phthalazine-1-carboxylic acid
CID 16611070
N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 60577602
N-benzyl-N-phenyl-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108990448

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-benzyl-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrimidine-2,4-dione (CID 9269366) is 1-benzyl-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-benzyl-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-benzyl-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrimidine-2,4-dione is O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 1-benzyl-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrimidine-2,4-dione?
The InChIKey is ZLJDTKDLMBJVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3/c28-18-7-10-26(15-17-5-2-1-3-6-17)21(30)27(18)16-19(29)24-11-13-25(14-12-24)20-22-8-4-9-23-20/h1-10H,11-16H2.
What are the key properties of 1-benzyl-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrimidine-2,4-dione?
1-benzyl-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrimidine-2,4-dione has a molecular weight of 406.45 g/mol, XLogP of 0.20, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 9269366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).