8-(4-ethoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione

C15H16N4O3 — CID 936373

IUPAC8-(4-ethoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione
SMILESCCOc1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C15H16N4O3/c1-4-22-10-7-5-9(6-8-10)12-16-11-13(17-12)18(2)15(21)19(3)14(11)20/h5-8H,4H2,1-3H3,(H,16,17)
InChIKeyJDOMLHRHLKIGPJ-UHFFFAOYSA-N
MW300.32 g/mol
LogP1.03
Rot. Bonds3

About 8-(4-ethoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione

8-(4-ethoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 936373) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is 8-(4-ethoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(4-ethoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID936373
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Name8-(4-ethoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione
SMILESCCOc1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C15H16N4O3/c1-4-22-10-7-5-9(6-8-10)12-16-11-13(17-12)18(2)15(21)19(3)14(11)20/h5-8H,4H2,1-3H3,(H,16,17)
InChIKeyJDOMLHRHLKIGPJ-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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Frequently Asked Questions

What is the IUPAC name of 8-(4-ethoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-(4-ethoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione (CID 936373) is 8-(4-ethoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(4-ethoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(4-ethoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione is CCOc1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 8-(4-ethoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is JDOMLHRHLKIGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-4-22-10-7-5-9(6-8-10)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-(4-ethoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione?
8-(4-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-(4-ethoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 936373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).