6-(2-aminophenyl)-4,7-dimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

C18H22N6O2 — CID 73281617

IUPAC6-(2-aminophenyl)-4,7-dimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCCCN1C(=O)C2C(N=C3N(c4ccccc4N)C(C)=CN32)N(C)C1=O
InChIInChI=1S/C18H22N6O2/c1-4-9-22-16(25)14-15(21(3)18(22)26)20-17-23(14)10-11(2)24(17)13-8-6-5-7-12(13)19/h5-8,10,14-15H,4,9,19H2,1-3H3
InChIKeyJUXZNEIOLIIEET-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.62
Rot. Bonds3

About 6-(2-aminophenyl)-4,7-dimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

6-(2-aminophenyl)-4,7-dimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 73281617) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 6-(2-aminophenyl)-4,7-dimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(2-aminophenyl)-4,7-dimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID73281617
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name6-(2-aminophenyl)-4,7-dimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCCCN1C(=O)C2C(N=C3N(c4ccccc4N)C(C)=CN32)N(C)C1=O
InChIInChI=1S/C18H22N6O2/c1-4-9-22-16(25)14-15(21(3)18(22)26)20-17-23(14)10-11(2)24(17)13-8-6-5-7-12(13)19/h5-8,10,14-15H,4,9,19H2,1-3H3
InChIKeyJUXZNEIOLIIEET-UHFFFAOYSA-N
XLogP1.62
TPSA85.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(2-aminophenyl)-2-butyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281527
2-butyl-6-(2,3-dimethylphenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78507921
2-ethyl-6-(2-fluorophenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78411637
6-(3-methoxyphenyl)-4,7-dimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 156590425
6-(4-bromophenyl)-4,7-dimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73284242
4,7-dimethyl-2-(2-phenylethyl)-6-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73326739
6-(2-ethoxyphenyl)-2-(3-hydroxypropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78413587
6-(2,3-dimethylphenyl)-2-(2-ethoxyethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78413554
methyl 2-[6-(2-ethylphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate
CID 73280981
6-(2,3-dimethylphenyl)-4,7-dimethyl-2-[(2-methylphenyl)methyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73328560
6-(2-fluorophenyl)-4,7-dimethyl-2-(2-oxopropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78413610
4,7-dimethyl-2-(2-methylpropyl)-6-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78369187

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminophenyl)-4,7-dimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(2-aminophenyl)-4,7-dimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 73281617) is 6-(2-aminophenyl)-4,7-dimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(2-aminophenyl)-4,7-dimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(2-aminophenyl)-4,7-dimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CCCN1C(=O)C2C(N=C3N(c4ccccc4N)C(C)=CN32)N(C)C1=O.
What is the InChIKey of 6-(2-aminophenyl)-4,7-dimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is JUXZNEIOLIIEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-4-9-22-16(25)14-15(21(3)18(22)26)20-17-23(14)10-11(2)24(17)13-8-6-5-7-12(13)19/h5-8,10,14-15H,4,9,19H2,1-3H3.
What are the key properties of 6-(2-aminophenyl)-4,7-dimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
6-(2-aminophenyl)-4,7-dimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 354.41 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminophenyl)-4,7-dimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 73281617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).