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

C13H11FN4O3 — CID 115765308

IUPAC8-(4-fluoro-3-methoxyphenyl)-3-methyl-7H-purine-2,6-dione
SMILESCOc1cc(-c2nc3c([nH]2)c(=O)[nH]c(=O)n3C)ccc1F
InChIInChI=1S/C13H11FN4O3/c1-18-11-9(12(19)17-13(18)20)15-10(16-11)6-3-4-7(14)8(5-6)21-2/h3-5H,1-2H3,(H,15,16)(H,17,19,20)
InChIKeyKTHPKUMDJIYOFW-UHFFFAOYSA-N
MW290.25 g/mol
LogP0.76
Rot. Bonds2

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

8-(4-fluoro-3-methoxyphenyl)-3-methyl-7H-purine-2,6-dione (PubChem CID 115765308) has the molecular formula C13H11FN4O3 and a molecular weight of 290.25 g/mol. Its IUPAC name is 8-(4-fluoro-3-methoxyphenyl)-3-methyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(4-fluoro-3-methoxyphenyl)-3-methyl-7H-purine-2,6-dione
PubChem CID115765308
Molecular FormulaC13H11FN4O3
Molecular Weight290.25 g/mol
Exact Mass290.08
IUPAC Name8-(4-fluoro-3-methoxyphenyl)-3-methyl-7H-purine-2,6-dione
SMILESCOc1cc(-c2nc3c([nH]2)c(=O)[nH]c(=O)n3C)ccc1F
InChIInChI=1S/C13H11FN4O3/c1-18-11-9(12(19)17-13(18)20)15-10(16-11)6-3-4-7(14)8(5-6)21-2/h3-5H,1-2H3,(H,15,16)(H,17,19,20)
InChIKeyKTHPKUMDJIYOFW-UHFFFAOYSA-N
XLogP0.76
TPSA92.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(4-fluoro-3-methoxyphenyl)-3-methyl-7H-purine-2,6-dione?
The IUPAC name of 8-(4-fluoro-3-methoxyphenyl)-3-methyl-7H-purine-2,6-dione (CID 115765308) is 8-(4-fluoro-3-methoxyphenyl)-3-methyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(4-fluoro-3-methoxyphenyl)-3-methyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(4-fluoro-3-methoxyphenyl)-3-methyl-7H-purine-2,6-dione is COc1cc(-c2nc3c([nH]2)c(=O)[nH]c(=O)n3C)ccc1F.
What is the InChIKey of 8-(4-fluoro-3-methoxyphenyl)-3-methyl-7H-purine-2,6-dione?
The InChIKey is KTHPKUMDJIYOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4O3/c1-18-11-9(12(19)17-13(18)20)15-10(16-11)6-3-4-7(14)8(5-6)21-2/h3-5H,1-2H3,(H,15,16)(H,17,19,20).
What are the key properties of 8-(4-fluoro-3-methoxyphenyl)-3-methyl-7H-purine-2,6-dione?
8-(4-fluoro-3-methoxyphenyl)-3-methyl-7H-purine-2,6-dione has a molecular weight of 290.25 g/mol, XLogP of 0.76, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluoro-3-methoxyphenyl)-3-methyl-7H-purine-2,6-dione is sourced from PubChem (CID 115765308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).