6-hexyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

C15H23N5O2 — CID 73330093

IUPAC6-hexyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCCCCCCN1C(C)=CN2C1=NC1C2C(=O)NC(=O)N1C
InChIInChI=1S/C15H23N5O2/c1-4-5-6-7-8-19-10(2)9-20-11-12(16-14(19)20)18(3)15(22)17-13(11)21/h9,11-12H,4-8H2,1-3H3,(H,17,21,22)
InChIKeyAMJZAQMCJCXLSF-UHFFFAOYSA-N
MW305.38 g/mol
LogP1.29
Rot. Bonds5

About 6-hexyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

6-hexyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 73330093) has the molecular formula C15H23N5O2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 6-hexyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-hexyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID73330093
Molecular FormulaC15H23N5O2
Molecular Weight305.38 g/mol
Exact Mass305.19
IUPAC Name6-hexyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCCCCCCN1C(C)=CN2C1=NC1C2C(=O)NC(=O)N1C
InChIInChI=1S/C15H23N5O2/c1-4-5-6-7-8-19-10(2)9-20-11-12(16-14(19)20)18(3)15(22)17-13(11)21/h9,11-12H,4-8H2,1-3H3,(H,17,21,22)
InChIKeyAMJZAQMCJCXLSF-UHFFFAOYSA-N
XLogP1.29
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,6,7-Trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73165284
4,7-Dimethyl-6-(2-methylpropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73256962
4,7,8-Trimethyl-6-(2-methylpropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73257125
4,7,8-Trimethyl-6-(3-piperidin-1-ylpropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73258412
2-(4,7-Dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetohydrazide
CID 73259043
6-[3-(Azepan-1-yl)propyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73259112
4,7-Dimethyl-6-(3-piperidin-1-ylpropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73259127
4,7-Dimethyl-6-[2-(4-methylpiperazin-1-yl)ethyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73259411
1-[3-(4,7-Dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)propyl]piperidine-4-carboxamide
CID 73259540
6-[3-(Azepan-1-yl)propyl]-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73259686
1-[2-(4,7-Dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)ethyl]piperidine-4-carboxamide
CID 73259700
6-Butyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280924

Frequently Asked Questions

What is the IUPAC name of 6-hexyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-hexyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 73330093) is 6-hexyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-hexyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-hexyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CCCCCCN1C(C)=CN2C1=NC1C2C(=O)NC(=O)N1C.
What is the InChIKey of 6-hexyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is AMJZAQMCJCXLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O2/c1-4-5-6-7-8-19-10(2)9-20-11-12(16-14(19)20)18(3)15(22)17-13(11)21/h9,11-12H,4-8H2,1-3H3,(H,17,21,22).
What are the key properties of 6-hexyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
6-hexyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 305.38 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 73330093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).