ethyl 4-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate

C17H28N6O5 — CID 73281550

IUPACethyl 4-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC2=NC3C(C(=O)NC(=O)N3C)N2CCOC)CC1
InChIInChI=1S/C17H28N6O5/c1-4-28-17(26)22-7-5-21(6-8-22)11-12-18-14-13(23(12)9-10-27-3)15(24)19-16(25)20(14)2/h13-14H,4-11H2,1-3H3,(H,19,24,25)
InChIKeyZYQYWLIICUJYCO-UHFFFAOYSA-N
MW396.45 g/mol
LogP-1.00
Rot. Bonds6

About ethyl 4-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate

ethyl 4-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate (PubChem CID 73281550) has the molecular formula C17H28N6O5 and a molecular weight of 396.45 g/mol. Its IUPAC name is ethyl 4-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate
PubChem CID73281550
Molecular FormulaC17H28N6O5
Molecular Weight396.45 g/mol
Exact Mass396.21
IUPAC Nameethyl 4-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC2=NC3C(C(=O)NC(=O)N3C)N2CCOC)CC1
InChIInChI=1S/C17H28N6O5/c1-4-28-17(26)22-7-5-21(6-8-22)11-12-18-14-13(23(12)9-10-27-3)15(24)19-16(25)20(14)2/h13-14H,4-11H2,1-3H3,(H,19,24,25)
InChIKeyZYQYWLIICUJYCO-UHFFFAOYSA-N
XLogP-1.00
TPSA107.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 5-1.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 4090639
1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 4090640
(4S,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936424
(4S,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936425
(4R,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936426
(4R,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936427
(4S,5S)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936428
(4S,5S)-1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936429
(4R,5S)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936430
(4R,5S)-1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936431
Methyl 2-[8-(dimethylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetate
CID 45053491
Methyl 2-(3-methyl-2,6-dioxo-8-piperazin-1-yl-4,5-dihydropurin-7-yl)acetate
CID 45053495

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate (CID 73281550) is ethyl 4-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CC2=NC3C(C(=O)NC(=O)N3C)N2CCOC)CC1.
What is the InChIKey of ethyl 4-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate?
The InChIKey is ZYQYWLIICUJYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O5/c1-4-28-17(26)22-7-5-21(6-8-22)11-12-18-14-13(23(12)9-10-27-3)15(24)19-16(25)20(14)2/h13-14H,4-11H2,1-3H3,(H,19,24,25).
What are the key properties of ethyl 4-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate?
ethyl 4-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate has a molecular weight of 396.45 g/mol, XLogP of -1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 73281550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).