8-(2-ethoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione

C15H16N4O3 — CID 662120

IUPAC8-(2-ethoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione
SMILESCCOc1ccccc1-c1nc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C15H16N4O3/c1-4-22-10-8-6-5-7-9(10)12-16-11-13(17-12)18(2)15(21)19(3)14(11)20/h5-8H,4H2,1-3H3,(H,16,17)
InChIKeyWTEDLIQOMIXNDI-UHFFFAOYSA-N
MW300.32 g/mol
LogP1.03
Rot. Bonds3

About 8-(2-ethoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione

8-(2-ethoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 662120) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is 8-(2-ethoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(2-ethoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID662120
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Name8-(2-ethoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione
SMILESCCOc1ccccc1-c1nc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C15H16N4O3/c1-4-22-10-8-6-5-7-9(10)12-16-11-13(17-12)18(2)15(21)19(3)14(11)20/h5-8H,4H2,1-3H3,(H,16,17)
InChIKeyWTEDLIQOMIXNDI-UHFFFAOYSA-N
XLogP1.03
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Mrs-1754
CID 6603931
Xanthine amine congener
CID 5697
Desulfovardenafil
CID 135406983
2-(2-Propoxyphenyl)-6-purinone
CID 135529458
1H-Purine-2,6-dione, 3,7-dihydro-8-(diethylamino)-3-methyl-7-(2-phenoxyethyl)-
CID 1084966
8-((1E)-2-(3,4-Dimethoxyphenyl)ethenyl)-1,3-diethyl-3,9-dihydro-1H-purine-2,6-dione
CID 6445788
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(2,3-dimethoxyphenyl)ethenyl)-1,3-dimethyl-, (E)-
CID 5379232
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(3,5-dimethoxyphenyl)ethenyl)-1,3-dipropyl-, (E)-
CID 5379728
8-(4-Carboxymethyloxy)phenyl-1,3-dipropylxanthine
CID 126079
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-8-(2-(4-methoxyphenyl)ethenyl)-7-methyl-, (E)-
CID 6448584
8-[(4-Methoxyphenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 662644
8-(Benzyl(methyl)amino)-3-ME-7-(2-phenoxyethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 664757

Frequently Asked Questions

What is the IUPAC name of 8-(2-ethoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-(2-ethoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione (CID 662120) is 8-(2-ethoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(2-ethoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(2-ethoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione is CCOc1ccccc1-c1nc2c([nH]1)c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-(2-ethoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is WTEDLIQOMIXNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-4-22-10-8-6-5-7-9(10)12-16-11-13(17-12)18(2)15(21)19(3)14(11)20/h5-8H,4H2,1-3H3,(H,16,17).
What are the key properties of 8-(2-ethoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione?
8-(2-ethoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 300.32 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-ethoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 662120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).