6-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(3-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione

C24H21N5O5 — CID 1044127

IUPAC6-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(3-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCOc1cccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C24H21N5O5/c1-26-21-20(22(30)27(2)24(26)31)28-13-17(14-5-4-6-16(11-14)32-3)29(23(28)25-21)15-7-8-18-19(12-15)34-10-9-33-18/h4-8,11-13H,9-10H2,1-3H3
InChIKeyHWZBMKQHHHQCOF-UHFFFAOYSA-N
MW459.46 g/mol
LogP2.12
Rot. Bonds3

About 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(3-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione

6-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(3-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 1044127) has the molecular formula C24H21N5O5 and a molecular weight of 459.46 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(3-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(3-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID1044127
Molecular FormulaC24H21N5O5
Molecular Weight459.46 g/mol
Exact Mass459.15
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(3-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCOc1cccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C24H21N5O5/c1-26-21-20(22(30)27(2)24(26)31)28-13-17(14-5-4-6-16(11-14)32-3)29(23(28)25-21)15-7-8-18-19(12-15)34-10-9-33-18/h4-8,11-13H,9-10H2,1-3H3
InChIKeyHWZBMKQHHHQCOF-UHFFFAOYSA-N
XLogP2.12
TPSA93.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(3-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(3-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione (CID 1044127) is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(3-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(3-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(3-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione is COc1cccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(3-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is HWZBMKQHHHQCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O5/c1-26-21-20(22(30)27(2)24(26)31)28-13-17(14-5-4-6-16(11-14)32-3)29(23(28)25-21)15-7-8-18-19(12-15)34-10-9-33-18/h4-8,11-13H,9-10H2,1-3H3.
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(3-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione?
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(3-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 459.46 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(3-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 1044127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).