8-(2-ethoxyethoxy)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione

C19H24N4O4 — CID 655383

IUPAC8-(2-ethoxyethoxy)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
SMILESCCOCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCc1ccccc1
InChIInChI=1S/C19H24N4O4/c1-4-26-12-13-27-18-20-16-15(17(24)22(3)19(25)21(16)2)23(18)11-10-14-8-6-5-7-9-14/h5-9H,4,10-13H2,1-3H3
InChIKeyNUMOXOUBJYMDJB-UHFFFAOYSA-N
MW372.43 g/mol
LogP1.09
Rot. Bonds8

About 8-(2-ethoxyethoxy)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione

8-(2-ethoxyethoxy)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione (PubChem CID 655383) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is 8-(2-ethoxyethoxy)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(2-ethoxyethoxy)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
PubChem CID655383
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Name8-(2-ethoxyethoxy)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
SMILESCCOCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCc1ccccc1
InChIInChI=1S/C19H24N4O4/c1-4-26-12-13-27-18-20-16-15(17(24)22(3)19(25)21(16)2)23(18)11-10-14-8-6-5-7-9-14/h5-9H,4,10-13H2,1-3H3
InChIKeyNUMOXOUBJYMDJB-UHFFFAOYSA-N
XLogP1.09
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Bamifylline
CID 16229
Fenethylline
CID 19527
Fenethylline Hydrochloride
CID 102710
HC-030031
CID 1150897
1,3-Diethyl-8-phenylxanthine
CID 1328
1H-Purine-2,6-dione, 7-(2-(ethyl(2-hydroxyethyl)amino)ethyl)-3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-, hydrochloride (1:1)
CID 68549
8-Benzyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
CID 73001
3,9-Dihydro-8-phenyl-1,3-dipropyl-1H-purine-2,6-dione
CID 128784
7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
(E)-8-(3-(Trifluoromethyl)styryl)-1,3-diethyl-7-methylxanthine (6f)
CID 6448933
8-Bromo-3-methyl-7-(1-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3093800
7-(2-Hydroxyethyl)-3-methyl-8-{(2E)-2-[(2E)-1-methyl-3-phenyl-2-propenylidene]hydrazino}-3,7-dihydro-1H-purine-2,6-dione
CID 6181239

Frequently Asked Questions

What is the IUPAC name of 8-(2-ethoxyethoxy)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione?
The IUPAC name of 8-(2-ethoxyethoxy)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione (CID 655383) is 8-(2-ethoxyethoxy)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione.
What is the SMILES notation for 8-(2-ethoxyethoxy)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione?
The canonical SMILES for 8-(2-ethoxyethoxy)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione is CCOCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCc1ccccc1.
What is the InChIKey of 8-(2-ethoxyethoxy)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione?
The InChIKey is NUMOXOUBJYMDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-4-26-12-13-27-18-20-16-15(17(24)22(3)19(25)21(16)2)23(18)11-10-14-8-6-5-7-9-14/h5-9H,4,10-13H2,1-3H3.
What are the key properties of 8-(2-ethoxyethoxy)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione?
8-(2-ethoxyethoxy)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione has a molecular weight of 372.43 g/mol, XLogP of 1.09, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-ethoxyethoxy)-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione is sourced from PubChem (CID 655383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).