1-(5-aminohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione

C13H23N5O2 — CID 138963613

IUPAC1-(5-aminohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
SMILESCC(N)CCCCN1C(=O)C2C(N=CN2C)N(C)C1=O
InChIInChI=1S/C13H23N5O2/c1-9(14)6-4-5-7-18-12(19)10-11(15-8-16(10)2)17(3)13(18)20/h8-11H,4-7,14H2,1-3H3
InChIKeyQGXORVYCZRPRGK-UHFFFAOYSA-N
MW281.36 g/mol
LogP0.07
Rot. Bonds5

About 1-(5-aminohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione

1-(5-aminohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione (PubChem CID 138963613) has the molecular formula C13H23N5O2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-(5-aminohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name1-(5-aminohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
PubChem CID138963613
Molecular FormulaC13H23N5O2
Molecular Weight281.36 g/mol
Exact Mass281.19
IUPAC Name1-(5-aminohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
SMILESCC(N)CCCCN1C(=O)C2C(N=CN2C)N(C)C1=O
InChIInChI=1S/C13H23N5O2/c1-9(14)6-4-5-7-18-12(19)10-11(15-8-16(10)2)17(3)13(18)20/h8-11H,4-7,14H2,1-3H3
InChIKeyQGXORVYCZRPRGK-UHFFFAOYSA-N
XLogP0.07
TPSA82.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 50.07
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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Frequently Asked Questions

What is the IUPAC name of 1-(5-aminohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 1-(5-aminohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione (CID 138963613) is 1-(5-aminohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 1-(5-aminohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 1-(5-aminohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione is CC(N)CCCCN1C(=O)C2C(N=CN2C)N(C)C1=O.
What is the InChIKey of 1-(5-aminohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
The InChIKey is QGXORVYCZRPRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2/c1-9(14)6-4-5-7-18-12(19)10-11(15-8-16(10)2)17(3)13(18)20/h8-11H,4-7,14H2,1-3H3.
What are the key properties of 1-(5-aminohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
1-(5-aminohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione has a molecular weight of 281.36 g/mol, XLogP of 0.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-aminohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 138963613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).