8-(4-methoxyanilino)-3-methyl-7H-purine-2,6-dione

C13H13N5O3 — CID 677347

IUPAC8-(4-methoxyanilino)-3-methyl-7H-purine-2,6-dione
SMILESCOc1ccc(Nc2nc3c([nH]2)c(=O)[nH]c(=O)n3C)cc1
InChIInChI=1S/C13H13N5O3/c1-18-10-9(11(19)17-13(18)20)15-12(16-10)14-7-3-5-8(21-2)6-4-7/h3-6H,1-2H3,(H2,14,15,16)(H,17,19,20)
InChIKeyZOIJTHOTSFXROS-UHFFFAOYSA-N
MW287.28 g/mol
LogP0.70
Rot. Bonds3

About 8-(4-methoxyanilino)-3-methyl-7H-purine-2,6-dione

8-(4-methoxyanilino)-3-methyl-7H-purine-2,6-dione (PubChem CID 677347) has the molecular formula C13H13N5O3 and a molecular weight of 287.28 g/mol. Its IUPAC name is 8-(4-methoxyanilino)-3-methyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(4-methoxyanilino)-3-methyl-7H-purine-2,6-dione
PubChem CID677347
Molecular FormulaC13H13N5O3
Molecular Weight287.28 g/mol
Exact Mass287.10
IUPAC Name8-(4-methoxyanilino)-3-methyl-7H-purine-2,6-dione
SMILESCOc1ccc(Nc2nc3c([nH]2)c(=O)[nH]c(=O)n3C)cc1
InChIInChI=1S/C13H13N5O3/c1-18-10-9(11(19)17-13(18)20)15-12(16-10)14-7-3-5-8(21-2)6-4-7/h3-6H,1-2H3,(H2,14,15,16)(H,17,19,20)
InChIKeyZOIJTHOTSFXROS-UHFFFAOYSA-N
XLogP0.70
TPSA104.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(4-methoxyanilino)-3-methyl-7H-purine-2,6-dione?
The IUPAC name of 8-(4-methoxyanilino)-3-methyl-7H-purine-2,6-dione (CID 677347) is 8-(4-methoxyanilino)-3-methyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(4-methoxyanilino)-3-methyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(4-methoxyanilino)-3-methyl-7H-purine-2,6-dione is COc1ccc(Nc2nc3c([nH]2)c(=O)[nH]c(=O)n3C)cc1.
What is the InChIKey of 8-(4-methoxyanilino)-3-methyl-7H-purine-2,6-dione?
The InChIKey is ZOIJTHOTSFXROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O3/c1-18-10-9(11(19)17-13(18)20)15-12(16-10)14-7-3-5-8(21-2)6-4-7/h3-6H,1-2H3,(H2,14,15,16)(H,17,19,20).
What are the key properties of 8-(4-methoxyanilino)-3-methyl-7H-purine-2,6-dione?
8-(4-methoxyanilino)-3-methyl-7H-purine-2,6-dione has a molecular weight of 287.28 g/mol, XLogP of 0.70, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methoxyanilino)-3-methyl-7H-purine-2,6-dione is sourced from PubChem (CID 677347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).