6-hexyl-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione

C16H23N5O2 — CID 16610172

IUPAC6-hexyl-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCCCCCCn1c(C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12
InChIInChI=1S/C16H23N5O2/c1-5-6-7-8-9-20-11(2)10-21-12-13(17-15(20)21)18(3)16(23)19(4)14(12)22/h10H,5-9H2,1-4H3
InChIKeyLSUATVLDFJGXEV-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.58
Rot. Bonds5

About 6-hexyl-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione

6-hexyl-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 16610172) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 6-hexyl-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-hexyl-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID16610172
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name6-hexyl-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCCCCCCn1c(C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12
InChIInChI=1S/C16H23N5O2/c1-5-6-7-8-9-20-11(2)10-21-12-13(17-15(20)21)18(3)16(23)19(4)14(12)22/h10H,5-9H2,1-4H3
InChIKeyLSUATVLDFJGXEV-UHFFFAOYSA-N
XLogP1.58
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-hexyl-4,7-dimethyl-2-(2-methylprop-2-enyl)purino[7,8-a]imidazole-1,3-dione
CID 16610290
6-[3-(dimethylamino)propyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 4969814
6-(2-hydroxyethyl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 709796
2-(6-butyl-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)acetamide
CID 16626865
2-(3-hydroxypropyl)-4,7-dimethyl-6-propylpurino[7,8-a]imidazole-1,3-dione
CID 6492188
methyl 2-(2,4,7-trimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate
CID 6463161
2,4,7-trimethyl-6-[2-(4-methylanilino)ethyl]purino[7,8-a]imidazole-1,3-dione
CID 17497963
6-ethyl-2-(3-hydroxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3162624
6-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 16805102
6-butan-2-yl-2-butyl-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16805011
6-[(2S)-butan-2-yl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 92949327
8-bromo-7-heptyl-1,3-dimethylpurine-2,6-dione
CID 3137699

Frequently Asked Questions

What is the IUPAC name of 6-hexyl-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-hexyl-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione (CID 16610172) is 6-hexyl-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-hexyl-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-hexyl-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione is CCCCCCn1c(C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12.
What is the InChIKey of 6-hexyl-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is LSUATVLDFJGXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-5-6-7-8-9-20-11(2)10-21-12-13(17-15(20)21)18(3)16(23)19(4)14(12)22/h10H,5-9H2,1-4H3.
What are the key properties of 6-hexyl-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione?
6-hexyl-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 317.39 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexyl-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16610172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).