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

C15H24N6O2 — CID 73284103

IUPAC6-[2-(butylamino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCCCCNCCN1C(C)=CN2C1=NC1C2C(=O)NC(=O)N1C
InChIInChI=1S/C15H24N6O2/c1-4-5-6-16-7-8-20-10(2)9-21-11-12(17-14(20)21)19(3)15(23)18-13(11)22/h9,11-12,16H,4-8H2,1-3H3,(H,18,22,23)
InChIKeyNNKPHEFGAHCWOB-UHFFFAOYSA-N
MW320.40 g/mol
LogP0.10
Rot. Bonds6

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

6-[2-(butylamino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 73284103) has the molecular formula C15H24N6O2 and a molecular weight of 320.40 g/mol. Its IUPAC name is 6-[2-(butylamino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-[2-(butylamino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID73284103
Molecular FormulaC15H24N6O2
Molecular Weight320.40 g/mol
Exact Mass320.20
IUPAC Name6-[2-(butylamino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCCCCNCCN1C(C)=CN2C1=NC1C2C(=O)NC(=O)N1C
InChIInChI=1S/C15H24N6O2/c1-4-5-6-16-7-8-20-10(2)9-21-11-12(17-14(20)21)19(3)15(23)18-13(11)22/h9,11-12,16H,4-8H2,1-3H3,(H,18,22,23)
InChIKeyNNKPHEFGAHCWOB-UHFFFAOYSA-N
XLogP0.10
TPSA80.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[2-(butylamino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione with MolForge

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Related Compounds

1-butyl-3-propyl-5,7-dihydro-4H-purine-2,6-dione
CID 44339609
8-amino-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione
CID 10467447
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
1-[2-(4,7-Dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)ethyl]piperidine-4-carboxamide
CID 73259700

Frequently Asked Questions

What is the IUPAC name of 6-[2-(butylamino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-[2-(butylamino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 73284103) is 6-[2-(butylamino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-[2-(butylamino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-[2-(butylamino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CCCCNCCN1C(C)=CN2C1=NC1C2C(=O)NC(=O)N1C.
What is the InChIKey of 6-[2-(butylamino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is NNKPHEFGAHCWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N6O2/c1-4-5-6-16-7-8-20-10(2)9-21-11-12(17-14(20)21)19(3)15(23)18-13(11)22/h9,11-12,16H,4-8H2,1-3H3,(H,18,22,23).
What are the key properties of 6-[2-(butylamino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
6-[2-(butylamino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 320.40 g/mol, XLogP of 0.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(butylamino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 73284103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).