1-hexyl-3,7-dimethyl-4,5-dihydropurine-2,6-dione

C13H22N4O2 — CID 3540737

IUPAC1-hexyl-3,7-dimethyl-4,5-dihydropurine-2,6-dione
SMILESCCCCCCN1C(=O)C2C(N=CN2C)N(C)C1=O
InChIInChI=1S/C13H22N4O2/c1-4-5-6-7-8-17-12(18)10-11(14-9-15(10)2)16(3)13(17)19/h9-11H,4-8H2,1-3H3
InChIKeyJDIYSOAIZYBKFJ-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.13
Rot. Bonds5

About 1-hexyl-3,7-dimethyl-4,5-dihydropurine-2,6-dione

1-hexyl-3,7-dimethyl-4,5-dihydropurine-2,6-dione (PubChem CID 3540737) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-hexyl-3,7-dimethyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name1-hexyl-3,7-dimethyl-4,5-dihydropurine-2,6-dione
PubChem CID3540737
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name1-hexyl-3,7-dimethyl-4,5-dihydropurine-2,6-dione
SMILESCCCCCCN1C(=O)C2C(N=CN2C)N(C)C1=O
InChIInChI=1S/C13H22N4O2/c1-4-5-6-7-8-17-12(18)10-11(14-9-15(10)2)16(3)13(17)19/h9-11H,4-8H2,1-3H3
InChIKeyJDIYSOAIZYBKFJ-UHFFFAOYSA-N
XLogP1.13
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 1-hexyl-3,7-dimethyl-4,5-dihydropurine-2,6-dione (CID 3540737) is 1-hexyl-3,7-dimethyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 1-hexyl-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 1-hexyl-3,7-dimethyl-4,5-dihydropurine-2,6-dione is CCCCCCN1C(=O)C2C(N=CN2C)N(C)C1=O.
What is the InChIKey of 1-hexyl-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
The InChIKey is JDIYSOAIZYBKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-4-5-6-7-8-17-12(18)10-11(14-9-15(10)2)16(3)13(17)19/h9-11H,4-8H2,1-3H3.
What are the key properties of 1-hexyl-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
1-hexyl-3,7-dimethyl-4,5-dihydropurine-2,6-dione has a molecular weight of 266.34 g/mol, XLogP of 1.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3,7-dimethyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 3540737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).