6-(1,3-benzodioxol-5-yl)-2,4-dimethyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

C22H19N5O4 — CID 78215629

IUPAC6-(1,3-benzodioxol-5-yl)-2,4-dimethyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCN1C(=O)C2C(N=C3N(c4ccc5c(c4)OCO5)C(c4ccccc4)=CN32)N(C)C1=O
InChIInChI=1S/C22H19N5O4/c1-24-19-18(20(28)25(2)22(24)29)26-11-15(13-6-4-3-5-7-13)27(21(26)23-19)14-8-9-16-17(10-14)31-12-30-16/h3-11,18-19H,12H2,1-2H3
InChIKeyPUDZHSSEEAIGOY-UHFFFAOYSA-N
MW417.43 g/mol
LogP2.12
Rot. Bonds2

About 6-(1,3-benzodioxol-5-yl)-2,4-dimethyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

6-(1,3-benzodioxol-5-yl)-2,4-dimethyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 78215629) has the molecular formula C22H19N5O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-2,4-dimethyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-2,4-dimethyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID78215629
Molecular FormulaC22H19N5O4
Molecular Weight417.43 g/mol
Exact Mass417.14
IUPAC Name6-(1,3-benzodioxol-5-yl)-2,4-dimethyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCN1C(=O)C2C(N=C3N(c4ccc5c(c4)OCO5)C(c4ccccc4)=CN32)N(C)C1=O
InChIInChI=1S/C22H19N5O4/c1-24-19-18(20(28)25(2)22(24)29)26-11-15(13-6-4-3-5-7-13)27(21(26)23-19)14-8-9-16-17(10-14)31-12-30-16/h3-11,18-19H,12H2,1-2H3
InChIKeyPUDZHSSEEAIGOY-UHFFFAOYSA-N
XLogP2.12
TPSA77.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-(4-methoxyphenyl)-2,4-dimethyl-7-(4-methylphenyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78346839
6-(3,4-dimethylphenyl)-2-(2-methoxyethyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283790
7-(4-fluorophenyl)-6-(4-methoxyphenyl)-2,4-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78213754
6-[(2,5-dimethylphenyl)methyl]-2,4-dimethyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78508016
6-(3-methoxyphenyl)-4-methyl-2-(2-oxopropyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281297
methyl 2-(2,4-dimethyl-1,3-dioxo-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate
CID 78236272
6-(3-methoxyphenyl)-4-methyl-2-(2-methylprop-2-enyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73452019
6-(2-fluorophenyl)-2-(3-hydroxypropyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73327540
6-(2-fluorophenyl)-4-methyl-7-phenyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78507975
6-(2,4-dimethoxyphenyl)-2-(3-hydroxypropyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283319
7-[(1,3-dioxoisoindol-2-yl)methyl]-2,4,6-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78383424
6-(2,5-dimethoxyphenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283323

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-2,4-dimethyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-2,4-dimethyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 78215629) is 6-(1,3-benzodioxol-5-yl)-2,4-dimethyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-2,4-dimethyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-2,4-dimethyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CN1C(=O)C2C(N=C3N(c4ccc5c(c4)OCO5)C(c4ccccc4)=CN32)N(C)C1=O.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-2,4-dimethyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is PUDZHSSEEAIGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O4/c1-24-19-18(20(28)25(2)22(24)29)26-11-15(13-6-4-3-5-7-13)27(21(26)23-19)14-8-9-16-17(10-14)31-12-30-16/h3-11,18-19H,12H2,1-2H3.
What are the key properties of 6-(1,3-benzodioxol-5-yl)-2,4-dimethyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
6-(1,3-benzodioxol-5-yl)-2,4-dimethyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 417.43 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-2,4-dimethyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 78215629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).