8-(3-methoxyphenoxy)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione

C22H22N4O5 — CID 1227355

IUPAC8-(3-methoxyphenoxy)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1cccc(Cn2c(Oc3cccc(OC)c3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C22H22N4O5/c1-24-19-18(20(27)25(2)22(24)28)26(13-14-7-5-8-15(11-14)29-3)21(23-19)31-17-10-6-9-16(12-17)30-4/h5-12H,13H2,1-4H3
InChIKeyXRCGESOJWNULQQ-UHFFFAOYSA-N
MW422.44 g/mol
LogP2.29
Rot. Bonds6

About 8-(3-methoxyphenoxy)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione

8-(3-methoxyphenoxy)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 1227355) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is 8-(3-methoxyphenoxy)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(3-methoxyphenoxy)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID1227355
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name8-(3-methoxyphenoxy)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1cccc(Cn2c(Oc3cccc(OC)c3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C22H22N4O5/c1-24-19-18(20(27)25(2)22(24)28)26(13-14-7-5-8-15(11-14)29-3)21(23-19)31-17-10-6-9-16(12-17)30-4/h5-12H,13H2,1-4H3
InChIKeyXRCGESOJWNULQQ-UHFFFAOYSA-N
XLogP2.29
TPSA89.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-(3-methoxyphenoxy)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(3-methoxyphenoxy)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 1227355) is 8-(3-methoxyphenoxy)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(3-methoxyphenoxy)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(3-methoxyphenoxy)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione is COc1cccc(Cn2c(Oc3cccc(OC)c3)nc3c2c(=O)n(C)c(=O)n3C)c1.
What is the InChIKey of 8-(3-methoxyphenoxy)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is XRCGESOJWNULQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-24-19-18(20(27)25(2)22(24)28)26(13-14-7-5-8-15(11-14)29-3)21(23-19)31-17-10-6-9-16(12-17)30-4/h5-12H,13H2,1-4H3.
What are the key properties of 8-(3-methoxyphenoxy)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-(3-methoxyphenoxy)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 422.44 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methoxyphenoxy)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 1227355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).