methyl 2-[4-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate

C17H28N6O5 — CID 73327410

IUPACmethyl 2-[4-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate
SMILESCCOCCN1C(N2CCN(CC(=O)OC)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C17H28N6O5/c1-4-28-10-9-23-13-14(20(2)17(26)19-15(13)25)18-16(23)22-7-5-21(6-8-22)11-12(24)27-3/h13-14H,4-11H2,1-3H3,(H,19,25,26)
InChIKeyJBEYJRDKRFBWHV-UHFFFAOYSA-N
MW396.45 g/mol
LogP-1.64
Rot. Bonds6

About methyl 2-[4-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate

methyl 2-[4-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate (PubChem CID 73327410) has the molecular formula C17H28N6O5 and a molecular weight of 396.45 g/mol. Its IUPAC name is methyl 2-[4-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate
PubChem CID73327410
Molecular FormulaC17H28N6O5
Molecular Weight396.45 g/mol
Exact Mass396.21
IUPAC Namemethyl 2-[4-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate
SMILESCCOCCN1C(N2CCN(CC(=O)OC)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C17H28N6O5/c1-4-28-10-9-23-13-14(20(2)17(26)19-15(13)25)18-16(23)22-7-5-21(6-8-22)11-12(24)27-3/h13-14H,4-11H2,1-3H3,(H,19,25,26)
InChIKeyJBEYJRDKRFBWHV-UHFFFAOYSA-N
XLogP-1.64
TPSA107.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 5-1.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate with MolForge

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Related Compounds

1,3,7-Trimethyl-8-[(2-morpholinoethyl)amino]-3,4,5,7-tetrahydro-1H-purine-2,6-dione
CID 135490196
methyl (2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoate
CID 118471983
methyl 2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoate
CID 118471984
methyl (2S)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate
CID 118472145
Methyl 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate
CID 118472146
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate (CID 73327410) is methyl 2-[4-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate is CCOCCN1C(N2CCN(CC(=O)OC)CC2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of methyl 2-[4-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate?
The InChIKey is JBEYJRDKRFBWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O5/c1-4-28-10-9-23-13-14(20(2)17(26)19-15(13)25)18-16(23)22-7-5-21(6-8-22)11-12(24)27-3/h13-14H,4-11H2,1-3H3,(H,19,25,26).
What are the key properties of methyl 2-[4-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate?
methyl 2-[4-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate has a molecular weight of 396.45 g/mol, XLogP of -1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate is sourced from PubChem (CID 73327410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).