8-(1,3-benzodioxol-5-yloxy)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

C21H17FN4O5 — CID 658931

IUPAC8-(1,3-benzodioxol-5-yloxy)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3ccc4c(c3)OCO4)n2Cc2ccc(F)cc2)n(C)c1=O
InChIInChI=1S/C21H17FN4O5/c1-24-18-17(19(27)25(2)21(24)28)26(10-12-3-5-13(22)6-4-12)20(23-18)31-14-7-8-15-16(9-14)30-11-29-15/h3-9H,10-11H2,1-2H3
InChIKeyMHBUFZBYNOVUEZ-UHFFFAOYSA-N
MW424.39 g/mol
LogP2.14
Rot. Bonds4

About 8-(1,3-benzodioxol-5-yloxy)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

8-(1,3-benzodioxol-5-yloxy)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 658931) has the molecular formula C21H17FN4O5 and a molecular weight of 424.39 g/mol. Its IUPAC name is 8-(1,3-benzodioxol-5-yloxy)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(1,3-benzodioxol-5-yloxy)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID658931
Molecular FormulaC21H17FN4O5
Molecular Weight424.39 g/mol
Exact Mass424.12
IUPAC Name8-(1,3-benzodioxol-5-yloxy)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3ccc4c(c3)OCO4)n2Cc2ccc(F)cc2)n(C)c1=O
InChIInChI=1S/C21H17FN4O5/c1-24-18-17(19(27)25(2)21(24)28)26(10-12-3-5-13(22)6-4-12)20(23-18)31-14-7-8-15-16(9-14)30-11-29-15/h3-9H,10-11H2,1-2H3
InChIKeyMHBUFZBYNOVUEZ-UHFFFAOYSA-N
XLogP2.14
TPSA89.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.39
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzodioxol-5-yloxy)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(1,3-benzodioxol-5-yloxy)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 658931) is 8-(1,3-benzodioxol-5-yloxy)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(1,3-benzodioxol-5-yloxy)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(1,3-benzodioxol-5-yloxy)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(Oc3ccc4c(c3)OCO4)n2Cc2ccc(F)cc2)n(C)c1=O.
What is the InChIKey of 8-(1,3-benzodioxol-5-yloxy)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is MHBUFZBYNOVUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O5/c1-24-18-17(19(27)25(2)21(24)28)26(10-12-3-5-13(22)6-4-12)20(23-18)31-14-7-8-15-16(9-14)30-11-29-15/h3-9H,10-11H2,1-2H3.
What are the key properties of 8-(1,3-benzodioxol-5-yloxy)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-(1,3-benzodioxol-5-yloxy)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 424.39 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-benzodioxol-5-yloxy)-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 658931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).