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

C22H19ClN4O5 — CID 1271699

IUPAC8-(1,3-benzodioxol-5-ylmethoxy)-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(OCc3ccc4c(c3)OCO4)n2Cc2ccccc2Cl)n(C)c1=O
InChIInChI=1S/C22H19ClN4O5/c1-25-19-18(20(28)26(2)22(25)29)27(10-14-5-3-4-6-15(14)23)21(24-19)30-11-13-7-8-16-17(9-13)32-12-31-16/h3-9H,10-12H2,1-2H3
InChIKeyGAESPSZVCGBKIP-UHFFFAOYSA-N
MW454.87 g/mol
LogP2.44
Rot. Bonds5

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

8-(1,3-benzodioxol-5-ylmethoxy)-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 1271699) has the molecular formula C22H19ClN4O5 and a molecular weight of 454.87 g/mol. Its IUPAC name is 8-(1,3-benzodioxol-5-ylmethoxy)-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(1,3-benzodioxol-5-ylmethoxy)-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID1271699
Molecular FormulaC22H19ClN4O5
Molecular Weight454.87 g/mol
Exact Mass454.10
IUPAC Name8-(1,3-benzodioxol-5-ylmethoxy)-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(OCc3ccc4c(c3)OCO4)n2Cc2ccccc2Cl)n(C)c1=O
InChIInChI=1S/C22H19ClN4O5/c1-25-19-18(20(28)26(2)22(25)29)27(10-14-5-3-4-6-15(14)23)21(24-19)30-11-13-7-8-16-17(9-13)32-12-31-16/h3-9H,10-12H2,1-2H3
InChIKeyGAESPSZVCGBKIP-UHFFFAOYSA-N
XLogP2.44
TPSA89.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.87
LogP ≤ 52.44
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-ylmethoxy)-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(1,3-benzodioxol-5-ylmethoxy)-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 1271699) is 8-(1,3-benzodioxol-5-ylmethoxy)-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(1,3-benzodioxol-5-ylmethoxy)-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(1,3-benzodioxol-5-ylmethoxy)-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(OCc3ccc4c(c3)OCO4)n2Cc2ccccc2Cl)n(C)c1=O.
What is the InChIKey of 8-(1,3-benzodioxol-5-ylmethoxy)-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is GAESPSZVCGBKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O5/c1-25-19-18(20(28)26(2)22(25)29)27(10-14-5-3-4-6-15(14)23)21(24-19)30-11-13-7-8-16-17(9-13)32-12-31-16/h3-9H,10-12H2,1-2H3.
What are the key properties of 8-(1,3-benzodioxol-5-ylmethoxy)-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-(1,3-benzodioxol-5-ylmethoxy)-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 454.87 g/mol, XLogP of 2.44, 5 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-ylmethoxy)-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 1271699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).