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

C16H25N5O2 — CID 73280926

IUPAC6-hexyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCCCCCCN1C2=NC3C(C(=O)NC(=O)N3C)N2C(C)=C1C
InChIInChI=1S/C16H25N5O2/c1-5-6-7-8-9-20-10(2)11(3)21-12-13(17-15(20)21)19(4)16(23)18-14(12)22/h12-13H,5-9H2,1-4H3,(H,18,22,23)
InChIKeyPVAPAQDQYXPIHZ-UHFFFAOYSA-N
MW319.41 g/mol
LogP1.68
Rot. Bonds5

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

6-hexyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 73280926) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 6-hexyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-hexyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID73280926
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Name6-hexyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCCCCCCN1C2=NC3C(C(=O)NC(=O)N3C)N2C(C)=C1C
InChIInChI=1S/C16H25N5O2/c1-5-6-7-8-9-20-10(2)11(3)21-12-13(17-15(20)21)19(4)16(23)18-14(12)22/h12-13H,5-9H2,1-4H3,(H,18,22,23)
InChIKeyPVAPAQDQYXPIHZ-UHFFFAOYSA-N
XLogP1.68
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.68
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

1-(5-Aminohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 138963613
3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]propanamide
CID 136477526
3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-N-[3-(2-methylpiperidin-1-yl)propyl]propanamide
CID 136477558
2-[(5R)-5-(dimethylamino)hexyl]-4-methyl-5,7,8,9a-tetrahydro-4aH-purino[7,8-a]imidazole-1,3-dione
CID 9880902
2-[(5S)-5-(dimethylamino)hexyl]-4-methyl-5,7,8,9a-tetrahydro-4aH-purino[7,8-a]imidazole-1,3-dione
CID 9902337
6-acetyl-2-[(5R)-5-aminohexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 9968283
6-acetyl-2-[(5S)-5-aminohexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 10132593
6-acetyl-2-[(5R)-5-(dimethylamino)hexyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 10156524
N-[4-(dimethylamino)cyclohexyl]-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetamide
CID 53237792
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

Frequently Asked Questions

What is the IUPAC name of 6-hexyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-hexyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 73280926) is 6-hexyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-hexyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-hexyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CCCCCCN1C2=NC3C(C(=O)NC(=O)N3C)N2C(C)=C1C.
What is the InChIKey of 6-hexyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is PVAPAQDQYXPIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-5-6-7-8-9-20-10(2)11(3)21-12-13(17-15(20)21)19(4)16(23)18-14(12)22/h12-13H,5-9H2,1-4H3,(H,18,22,23).
What are the key properties of 6-hexyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
6-hexyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 319.41 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 73280926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).