1,8-dipropylpurine-2,6-dione

C11H14N4O2 — CID 18936627

IUPAC1,8-dipropylpurine-2,6-dione
SMILESCCCC1=NC2=NC(=O)N(CCC)C(=O)C2=N1
InChIInChI=1S/C11H14N4O2/c1-3-5-7-12-8-9(13-7)14-11(17)15(6-4-2)10(8)16/h3-6H2,1-2H3
InChIKeyJMHXQDAKIULSKT-UHFFFAOYSA-N
MW234.26 g/mol
LogP1.41
Rot. Bonds4

About 1,8-dipropylpurine-2,6-dione

1,8-dipropylpurine-2,6-dione (PubChem CID 18936627) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is 1,8-dipropylpurine-2,6-dione.

Molecular Properties

Compound Name1,8-dipropylpurine-2,6-dione
PubChem CID18936627
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Name1,8-dipropylpurine-2,6-dione
SMILESCCCC1=NC2=NC(=O)N(CCC)C(=O)C2=N1
InChIInChI=1S/C11H14N4O2/c1-3-5-7-12-8-9(13-7)14-11(17)15(6-4-2)10(8)16/h3-6H2,1-2H3
InChIKeyJMHXQDAKIULSKT-UHFFFAOYSA-N
XLogP1.41
TPSA74.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-3-(2-methylpropyl)-8H-purine-2,6-dione
CID 23586066
Xanthine, 1,3,8,8-tetramethyl-
CID 120343
Dimethyl-1h-purine-2,6-dione
CID 18755286
Trimethylhypoxanthin
CID 129646145
Dimethylpropylxanthine
CID 129735825
1-Methylpurine-2,6-dione
CID 9942236
1-(2-Oxopropyl)purine-2,6-dione
CID 21663893
1,3,4,8-Tetramethylpurine-2,6-dione
CID 67505348
8-Butyl-4-methyl-1,3-dipropylpurine-2,6-dione
CID 67817999
1-Nonylpurine-2,6-dione
CID 68921284
1-Hexyl-3-methylpurine-2,6,8-trione
CID 69697300
9-Butylpurine-2,6,8-trione
CID 70402910

Frequently Asked Questions

What is the IUPAC name of 1,8-dipropylpurine-2,6-dione?
The IUPAC name of 1,8-dipropylpurine-2,6-dione (CID 18936627) is 1,8-dipropylpurine-2,6-dione.
What is the SMILES notation for 1,8-dipropylpurine-2,6-dione?
The canonical SMILES for 1,8-dipropylpurine-2,6-dione is CCCC1=NC2=NC(=O)N(CCC)C(=O)C2=N1.
What is the InChIKey of 1,8-dipropylpurine-2,6-dione?
The InChIKey is JMHXQDAKIULSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2/c1-3-5-7-12-8-9(13-7)14-11(17)15(6-4-2)10(8)16/h3-6H2,1-2H3.
What are the key properties of 1,8-dipropylpurine-2,6-dione?
1,8-dipropylpurine-2,6-dione has a molecular weight of 234.26 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dipropylpurine-2,6-dione is sourced from PubChem (CID 18936627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).