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

C18H28N5O4+ — CID 74562776

IUPAC8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione
SMILESCC(=O)C(C)[N+]1=C(CN2CC(C)OC(C)C2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C18H28N5O4/c1-10-7-22(8-11(2)27-10)9-14-19-16-15(23(14)12(3)13(4)24)17(25)21(6)18(26)20(16)5/h10-12,15H,7-9H2,1-6H3/q+1
InChIKeyWQWNSLRQCLJENE-UHFFFAOYSA-N
MW378.45 g/mol
LogP-0.21
Rot. Bonds4

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

8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione (PubChem CID 74562776) has the molecular formula C18H28N5O4+ and a molecular weight of 378.45 g/mol. Its IUPAC name is 8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione
PubChem CID74562776
Molecular FormulaC18H28N5O4+
Molecular Weight378.45 g/mol
Exact Mass378.21
IUPAC Name8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione
SMILESCC(=O)C(C)[N+]1=C(CN2CC(C)OC(C)C2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C18H28N5O4/c1-10-7-22(8-11(2)27-10)9-14-19-16-15(23(14)12(3)13(4)24)17(25)21(6)18(26)20(16)5/h10-12,15H,7-9H2,1-6H3/q+1
InChIKeyWQWNSLRQCLJENE-UHFFFAOYSA-N
XLogP-0.21
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73185868
1,3-dimethyl-7-(2-oxopropyl)-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 73280405
2-[3-Methyl-8-(morpholin-4-ylmethyl)-2,6-dioxo-4,5-dihydropurin-7-yl]acetamide
CID 73282370
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
2-[4-[7-(2-Ethoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetamide
CID 73327412
3,7,9-Trimethyl-1-(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73329036
3,4,7,9-Tetramethyl-1-(2-morpholin-4-ylethyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73329037
2-[8-(2,6-dimethylmorpholin-4-ium-4-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetic acid
CID 74415430
8-[(2,6-Dimethylmorpholin-4-yl)methyl]-3-methyl-7-(3-oxobutan-2-yl)-4,5-dihydropurine-2,6-dione
CID 74442600
8-[(2,6-Dimethylmorpholin-4-yl)methyl]-3-methyl-7-(2-morpholin-4-ylethyl)-4,5-dihydropurine-2,6-dione
CID 74443574

Frequently Asked Questions

What is the IUPAC name of 8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione (CID 74562776) is 8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione is CC(=O)C(C)[N+]1=C(CN2CC(C)OC(C)C2)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of 8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione?
The InChIKey is WQWNSLRQCLJENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N5O4/c1-10-7-22(8-11(2)27-10)9-14-19-16-15(23(14)12(3)13(4)24)17(25)21(6)18(26)20(16)5/h10-12,15H,7-9H2,1-6H3/q+1.
What are the key properties of 8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione?
8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione has a molecular weight of 378.45 g/mol, XLogP of -0.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-dimethyl-7-(3-oxobutan-2-yl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 74562776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).