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

C21H17ClN4O5 — CID 1307809

IUPAC8-(1,3-benzodioxol-5-yloxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3ccc4c(c3)OCO4)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C21H17ClN4O5/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
InChIKeyMGCHPUBURHMNSG-UHFFFAOYSA-N
MW440.84 g/mol
LogP2.66
Rot. Bonds4

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

8-(1,3-benzodioxol-5-yloxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 1307809) has the molecular formula C21H17ClN4O5 and a molecular weight of 440.84 g/mol. Its IUPAC name is 8-(1,3-benzodioxol-5-yloxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(1,3-benzodioxol-5-yloxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID1307809
Molecular FormulaC21H17ClN4O5
Molecular Weight440.84 g/mol
Exact Mass440.09
IUPAC Name8-(1,3-benzodioxol-5-yloxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3ccc4c(c3)OCO4)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C21H17ClN4O5/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
InChIKeyMGCHPUBURHMNSG-UHFFFAOYSA-N
XLogP2.66
TPSA89.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.84
LogP ≤ 52.66
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-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(1,3-benzodioxol-5-yloxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 1307809) is 8-(1,3-benzodioxol-5-yloxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(1,3-benzodioxol-5-yloxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(1,3-benzodioxol-5-yloxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(Oc3ccc4c(c3)OCO4)n2Cc2ccc(Cl)cc2)n(C)c1=O.
What is the InChIKey of 8-(1,3-benzodioxol-5-yloxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is MGCHPUBURHMNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O5/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-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-(1,3-benzodioxol-5-yloxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 440.84 g/mol, XLogP of 2.66, 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-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 1307809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).