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

C18H28N5O5+ — CID 74443846

IUPACethyl 2-[8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
SMILESCCOC(=O)C[N+]1=C(CN2CC(C)OC(C)C2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C18H28N5O5/c1-6-27-14(24)10-23-13(9-22-7-11(2)28-12(3)8-22)19-16-15(23)17(25)21(5)18(26)20(16)4/h11-12,15H,6-10H2,1-5H3/q+1
InChIKeyLOLDACQFVUVYEC-UHFFFAOYSA-N
MW394.45 g/mol
LogP-0.63
Rot. Bonds5

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

ethyl 2-[8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate (PubChem CID 74443846) has the molecular formula C18H28N5O5+ and a molecular weight of 394.45 g/mol. Its IUPAC name is ethyl 2-[8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
PubChem CID74443846
Molecular FormulaC18H28N5O5+
Molecular Weight394.45 g/mol
Exact Mass394.21
IUPAC Nameethyl 2-[8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
SMILESCCOC(=O)C[N+]1=C(CN2CC(C)OC(C)C2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C18H28N5O5/c1-6-27-14(24)10-23-13(9-22-7-11(2)28-12(3)8-22)19-16-15(23)17(25)21(5)18(26)20(16)4/h11-12,15H,6-10H2,1-5H3/q+1
InChIKeyLOLDACQFVUVYEC-UHFFFAOYSA-N
XLogP-0.63
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 5-0.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate with MolForge

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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-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate
CID 73281550
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 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
Ethyl 2-[4-(7-butyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate
CID 73327363
Methyl 2-[4-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate
CID 73327410
Ethyl 2-[4-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate
CID 73327411
Ethyl 2-(7-butyl-3,9-dimethyl-6,8-dioxo-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-1-yl)acetate
CID 73328000
2-[8-(2,6-Dimethylmorpholin-4-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid
CID 74415397

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate?
The IUPAC name of ethyl 2-[8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate (CID 74443846) is ethyl 2-[8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate.
What is the SMILES notation for ethyl 2-[8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate?
The canonical SMILES for ethyl 2-[8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate is CCOC(=O)C[N+]1=C(CN2CC(C)OC(C)C2)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of ethyl 2-[8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate?
The InChIKey is LOLDACQFVUVYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N5O5/c1-6-27-14(24)10-23-13(9-22-7-11(2)28-12(3)8-22)19-16-15(23)17(25)21(5)18(26)20(16)4/h11-12,15H,6-10H2,1-5H3/q+1.
What are the key properties of ethyl 2-[8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate?
ethyl 2-[8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate has a molecular weight of 394.45 g/mol, XLogP of -0.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate is sourced from PubChem (CID 74443846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).