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

C15H16N4O4 — CID 938100

IUPAC8-(2,4-dimethoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione
SMILESCOc1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)c(OC)c1
InChIInChI=1S/C15H16N4O4/c1-18-13-11(14(20)19(2)15(18)21)16-12(17-13)9-6-5-8(22-3)7-10(9)23-4/h5-7H,1-4H3,(H,16,17)
InChIKeyHBUQFUGZVUPQIO-UHFFFAOYSA-N
MW316.32 g/mol
LogP0.64
Rot. Bonds3

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

8-(2,4-dimethoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 938100) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is 8-(2,4-dimethoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(2,4-dimethoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID938100
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC Name8-(2,4-dimethoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione
SMILESCOc1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)c(OC)c1
InChIInChI=1S/C15H16N4O4/c1-18-13-11(14(20)19(2)15(18)21)16-12(17-13)9-6-5-8(22-3)7-10(9)23-4/h5-7H,1-4H3,(H,16,17)
InChIKeyHBUQFUGZVUPQIO-UHFFFAOYSA-N
XLogP0.64
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(2,4-dimethoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-(2,4-dimethoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione (CID 938100) is 8-(2,4-dimethoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(2,4-dimethoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(2,4-dimethoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione is COc1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)c(OC)c1.
What is the InChIKey of 8-(2,4-dimethoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is HBUQFUGZVUPQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4/c1-18-13-11(14(20)19(2)15(18)21)16-12(17-13)9-6-5-8(22-3)7-10(9)23-4/h5-7H,1-4H3,(H,16,17).
What are the key properties of 8-(2,4-dimethoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione?
8-(2,4-dimethoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 316.32 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,4-dimethoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 938100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).