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

C14H14N4O3 — CID 10085373

IUPAC8-(4-methoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione
SMILESCOc1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C14H14N4O3/c1-17-12-10(13(19)18(2)14(17)20)15-11(16-12)8-4-6-9(21-3)7-5-8/h4-7H,1-3H3,(H,15,16)
InChIKeyVPHSVCWZXWNVFF-UHFFFAOYSA-N
MW286.29 g/mol
LogP0.64
Rot. Bonds2

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

8-(4-methoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 10085373) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is 8-(4-methoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(4-methoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID10085373
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name8-(4-methoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione
SMILESCOc1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C14H14N4O3/c1-17-12-10(13(19)18(2)14(17)20)15-11(16-12)8-4-6-9(21-3)7-5-8/h4-7H,1-3H3,(H,15,16)
InChIKeyVPHSVCWZXWNVFF-UHFFFAOYSA-N
XLogP0.64
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(4-methoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-(4-methoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione (CID 10085373) is 8-(4-methoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(4-methoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(4-methoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione is COc1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 8-(4-methoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is VPHSVCWZXWNVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3/c1-17-12-10(13(19)18(2)14(17)20)15-11(16-12)8-4-6-9(21-3)7-5-8/h4-7H,1-3H3,(H,15,16).
What are the key properties of 8-(4-methoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione?
8-(4-methoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 286.29 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methoxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 10085373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).