ethyl 4-[[7-(2-ethoxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate

C19H31N6O5+ — CID 74730933

IUPACethyl 4-[[7-(2-ethoxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
SMILESCCOCC[N+]1=C(CN2CCN(C(=O)OCC)CC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C19H31N6O5/c1-5-29-12-11-25-14(13-23-7-9-24(10-8-23)19(28)30-6-2)20-16-15(25)17(26)22(4)18(27)21(16)3/h15H,5-13H2,1-4H3/q+1
InChIKeyXCFOXWICKZONTJ-UHFFFAOYSA-N
MW423.49 g/mol
LogP-0.49
Rot. Bonds7

About ethyl 4-[[7-(2-ethoxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate

ethyl 4-[[7-(2-ethoxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate (PubChem CID 74730933) has the molecular formula C19H31N6O5+ and a molecular weight of 423.49 g/mol. Its IUPAC name is ethyl 4-[[7-(2-ethoxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[7-(2-ethoxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
PubChem CID74730933
Molecular FormulaC19H31N6O5+
Molecular Weight423.49 g/mol
Exact Mass423.24
IUPAC Nameethyl 4-[[7-(2-ethoxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
SMILESCCOCC[N+]1=C(CN2CCN(C(=O)OCC)CC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C19H31N6O5/c1-5-29-12-11-25-14(13-23-7-9-24(10-8-23)19(28)30-6-2)20-16-15(25)17(26)22(4)18(27)21(16)3/h15H,5-13H2,1-4H3/q+1
InChIKeyXCFOXWICKZONTJ-UHFFFAOYSA-N
XLogP-0.49
TPSA98.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 5-0.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl 4-[[7-(2-ethoxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate 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

1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione
CID 73157697
ethyl 4-[[7-(3,3-dimethyl-2-oxobutyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
CID 73281549
Ethyl 4-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate
CID 73281550
Ethyl 4-[[3-methyl-2,6-dioxo-7-(3-oxobutan-2-yl)-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate
CID 73281664
Ethyl 4-[[3-methyl-2,6-dioxo-7-(2-oxopropyl)-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate
CID 73282217
Ethyl 4-[[3-methyl-7-(2-morpholin-4-ylethyl)-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate
CID 73282226
methyl 2-[8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
CID 73282323
2-[3-Methyl-8-(morpholin-4-ylmethyl)-2,6-dioxo-4,5-dihydropurin-7-yl]acetamide
CID 73282370
Ethyl 4-[[7-(2-amino-2-oxoethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate
CID 73282381
Ethyl 2-[4-(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate
CID 73284487
7-(2-hydroxy-3-morpholin-4-ylpropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride
CID 73326983
7-(2-hydroxy-3-morpholin-4-ylpropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73326984

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[7-(2-ethoxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[7-(2-ethoxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate (CID 74730933) is ethyl 4-[[7-(2-ethoxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[7-(2-ethoxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[7-(2-ethoxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate is CCOCC[N+]1=C(CN2CCN(C(=O)OCC)CC2)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of ethyl 4-[[7-(2-ethoxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate?
The InChIKey is XCFOXWICKZONTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N6O5/c1-5-29-12-11-25-14(13-23-7-9-24(10-8-23)19(28)30-6-2)20-16-15(25)17(26)22(4)18(27)21(16)3/h15H,5-13H2,1-4H3/q+1.
What are the key properties of ethyl 4-[[7-(2-ethoxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate?
ethyl 4-[[7-(2-ethoxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate has a molecular weight of 423.49 g/mol, XLogP of -0.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[7-(2-ethoxyethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 74730933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).