7-[(1,3-dioxoisoindol-2-yl)methyl]-2,4,6-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

C19H18N6O4 — CID 78383424

IUPAC7-[(1,3-dioxoisoindol-2-yl)methyl]-2,4,6-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCN1C(=O)C2C(N=C3N(C)C(CN4C(=O)c5ccccc5C4=O)=CN32)N(C)C1=O
InChIInChI=1S/C19H18N6O4/c1-21-10(9-25-15(26)11-6-4-5-7-12(11)16(25)27)8-24-13-14(20-18(21)24)22(2)19(29)23(3)17(13)28/h4-8,13-14H,9H2,1-3H3
InChIKeyBLQLYPDYAGCXFU-UHFFFAOYSA-N
MW394.39 g/mol
LogP-0.04
Rot. Bonds2

About 7-[(1,3-dioxoisoindol-2-yl)methyl]-2,4,6-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

7-[(1,3-dioxoisoindol-2-yl)methyl]-2,4,6-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 78383424) has the molecular formula C19H18N6O4 and a molecular weight of 394.39 g/mol. Its IUPAC name is 7-[(1,3-dioxoisoindol-2-yl)methyl]-2,4,6-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name7-[(1,3-dioxoisoindol-2-yl)methyl]-2,4,6-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID78383424
Molecular FormulaC19H18N6O4
Molecular Weight394.39 g/mol
Exact Mass394.14
IUPAC Name7-[(1,3-dioxoisoindol-2-yl)methyl]-2,4,6-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCN1C(=O)C2C(N=C3N(C)C(CN4C(=O)c5ccccc5C4=O)=CN32)N(C)C1=O
InChIInChI=1S/C19H18N6O4/c1-21-10(9-25-15(26)11-6-4-5-7-12(11)16(25)27)8-24-13-14(20-18(21)24)22(2)19(29)23(3)17(13)28/h4-8,13-14H,9H2,1-3H3
InChIKeyBLQLYPDYAGCXFU-UHFFFAOYSA-N
XLogP-0.04
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

6-[(2,5-dimethylphenyl)methyl]-2,4-dimethyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78508016
methyl 2-(2,4-dimethyl-1,3-dioxo-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate
CID 78236272
6-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-2,4,7-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 85474236
6-(4-methoxyphenyl)-2,4-dimethyl-7-(4-methylphenyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78346839
2-ethyl-6-(2-fluorophenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78411637
2-benzyl-6-(2-chloroethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280290
6-(2,3-dimethylphenyl)-4,7-dimethyl-2-[(2-methylphenyl)methyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73328560
7-(4-fluorophenyl)-6-(4-methoxyphenyl)-2,4-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78213754
4,7-dimethyl-2-(2-methylpropyl)-6-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78369187
6-(2-aminophenyl)-4,7-dimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281617
2-benzyl-6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78371046
4,7-dimethyl-2-(2-phenylethyl)-6-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73326739

Frequently Asked Questions

What is the IUPAC name of 7-[(1,3-dioxoisoindol-2-yl)methyl]-2,4,6-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 7-[(1,3-dioxoisoindol-2-yl)methyl]-2,4,6-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 78383424) is 7-[(1,3-dioxoisoindol-2-yl)methyl]-2,4,6-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 7-[(1,3-dioxoisoindol-2-yl)methyl]-2,4,6-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 7-[(1,3-dioxoisoindol-2-yl)methyl]-2,4,6-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CN1C(=O)C2C(N=C3N(C)C(CN4C(=O)c5ccccc5C4=O)=CN32)N(C)C1=O.
What is the InChIKey of 7-[(1,3-dioxoisoindol-2-yl)methyl]-2,4,6-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is BLQLYPDYAGCXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O4/c1-21-10(9-25-15(26)11-6-4-5-7-12(11)16(25)27)8-24-13-14(20-18(21)24)22(2)19(29)23(3)17(13)28/h4-8,13-14H,9H2,1-3H3.
What are the key properties of 7-[(1,3-dioxoisoindol-2-yl)methyl]-2,4,6-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
7-[(1,3-dioxoisoindol-2-yl)methyl]-2,4,6-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 394.39 g/mol, XLogP of -0.04, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1,3-dioxoisoindol-2-yl)methyl]-2,4,6-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 78383424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).