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

C19H24N6O2 — CID 73281527

IUPAC6-(2-aminophenyl)-2-butyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCCCCN1C(=O)C2C(N=C3N(c4ccccc4N)C(C)=CN32)N(C)C1=O
InChIInChI=1S/C19H24N6O2/c1-4-5-10-23-17(26)15-16(22(3)19(23)27)21-18-24(15)11-12(2)25(18)14-9-7-6-8-13(14)20/h6-9,11,15-16H,4-5,10,20H2,1-3H3
InChIKeyVVPNUSZFIWGPMQ-UHFFFAOYSA-N
MW368.44 g/mol
LogP2.01
Rot. Bonds4

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

6-(2-aminophenyl)-2-butyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 73281527) has the molecular formula C19H24N6O2 and a molecular weight of 368.44 g/mol. Its IUPAC name is 6-(2-aminophenyl)-2-butyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(2-aminophenyl)-2-butyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID73281527
Molecular FormulaC19H24N6O2
Molecular Weight368.44 g/mol
Exact Mass368.20
IUPAC Name6-(2-aminophenyl)-2-butyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCCCCN1C(=O)C2C(N=C3N(c4ccccc4N)C(C)=CN32)N(C)C1=O
InChIInChI=1S/C19H24N6O2/c1-4-5-10-23-17(26)15-16(22(3)19(23)27)21-18-24(15)11-12(2)25(18)14-9-7-6-8-13(14)20/h6-9,11,15-16H,4-5,10,20H2,1-3H3
InChIKeyVVPNUSZFIWGPMQ-UHFFFAOYSA-N
XLogP2.01
TPSA85.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.01
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)-4,7-dimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281617
2-butyl-6-(2,3-dimethylphenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78507921
6-(2-ethoxyphenyl)-2-(3-hydroxypropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78413587
2-ethyl-6-(2-fluorophenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78411637
2-butyl-6-(3-chloro-4-methylphenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78507931
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)-2-(2-ethoxyethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78413554
6-(2-fluorophenyl)-4,7-dimethyl-2-(2-oxopropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78413610
6-(2,3-dimethylphenyl)-4,7-dimethyl-2-[(2-methylphenyl)methyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73328560
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
6-(4-ethoxyphenyl)-4,7-dimethyl-2-(3-phenylpropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 156590292

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminophenyl)-2-butyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(2-aminophenyl)-2-butyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 73281527) is 6-(2-aminophenyl)-2-butyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(2-aminophenyl)-2-butyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(2-aminophenyl)-2-butyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CCCCN1C(=O)C2C(N=C3N(c4ccccc4N)C(C)=CN32)N(C)C1=O.
What is the InChIKey of 6-(2-aminophenyl)-2-butyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is VVPNUSZFIWGPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O2/c1-4-5-10-23-17(26)15-16(22(3)19(23)27)21-18-24(15)11-12(2)25(18)14-9-7-6-8-13(14)20/h6-9,11,15-16H,4-5,10,20H2,1-3H3.
What are the key properties of 6-(2-aminophenyl)-2-butyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
6-(2-aminophenyl)-2-butyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 368.44 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminophenyl)-2-butyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 73281527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).