1,3-dimethyl-8-(piperidin-1-ylmethyl)purin-3-ium-2,6-dione

C13H18N5O2+ — CID 78175645

IUPAC1,3-dimethyl-8-(piperidin-1-ylmethyl)purin-3-ium-2,6-dione
SMILESCN1C(=O)C2=NC(CN3CCCCC3)=NC2=[N+](C)C1=O
InChIInChI=1S/C13H18N5O2/c1-16-11-10(12(19)17(2)13(16)20)14-9(15-11)8-18-6-4-3-5-7-18/h3-8H2,1-2H3/q+1
InChIKeyDXNDAYLEKXWXEK-UHFFFAOYSA-N
MW276.32 g/mol
LogP-0.04
Rot. Bonds2

About 1,3-dimethyl-8-(piperidin-1-ylmethyl)purin-3-ium-2,6-dione

1,3-dimethyl-8-(piperidin-1-ylmethyl)purin-3-ium-2,6-dione (PubChem CID 78175645) has the molecular formula C13H18N5O2+ and a molecular weight of 276.32 g/mol. Its IUPAC name is 1,3-dimethyl-8-(piperidin-1-ylmethyl)purin-3-ium-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-(piperidin-1-ylmethyl)purin-3-ium-2,6-dione
PubChem CID78175645
Molecular FormulaC13H18N5O2+
Molecular Weight276.32 g/mol
Exact Mass276.15
IUPAC Name1,3-dimethyl-8-(piperidin-1-ylmethyl)purin-3-ium-2,6-dione
SMILESCN1C(=O)C2=NC(CN3CCCCC3)=NC2=[N+](C)C1=O
InChIInChI=1S/C13H18N5O2/c1-16-11-10(12(19)17(2)13(16)20)14-9(15-11)8-18-6-4-3-5-7-18/h3-8H2,1-2H3/q+1
InChIKeyDXNDAYLEKXWXEK-UHFFFAOYSA-N
XLogP-0.04
TPSA68.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1',3'-dimethylspiro[cyclohexane-1,8'-purine]-2',6'(1'H,3'H)-dione
CID 619179
Propylmethyl-1-methyl-3-propylxanthine
CID 129711854
8-Heptyl-1,3,7-trimethyl-3,4,5,7-tetrahydro-1H-purine-2,6-dione
CID 172407524
1,8-Dipropylpurine-2,6-dione
CID 18936627
1,3,4,8-Tetramethylpurine-2,6-dione
CID 67505348
8-Butyl-4-methyl-1,3-dipropylpurine-2,6-dione
CID 67817999
1-Hexyl-3-methylpurine-2,6,8-trione
CID 69697300
4-Amino-1,3-dimethyl-8-(2-piperazin-1-ylbutyl)purine-2,6-dione
CID 118467449
1,3,4-Tripropylpurine-2,6-dione
CID 152188995
8-(dimethylamino)-3-ethyl-1-propyl-5H-purine-2,6-dione
CID 163663150
8-cyclobutyl-1,3-dimethyl-4H-purine-2,6-dione
CID 21117180
1,3-Dibutylpurin-3-ium-2,6-dione
CID 71650856

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-(piperidin-1-ylmethyl)purin-3-ium-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-(piperidin-1-ylmethyl)purin-3-ium-2,6-dione (CID 78175645) is 1,3-dimethyl-8-(piperidin-1-ylmethyl)purin-3-ium-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-(piperidin-1-ylmethyl)purin-3-ium-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-(piperidin-1-ylmethyl)purin-3-ium-2,6-dione is CN1C(=O)C2=NC(CN3CCCCC3)=NC2=[N+](C)C1=O.
What is the InChIKey of 1,3-dimethyl-8-(piperidin-1-ylmethyl)purin-3-ium-2,6-dione?
The InChIKey is DXNDAYLEKXWXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N5O2/c1-16-11-10(12(19)17(2)13(16)20)14-9(15-11)8-18-6-4-3-5-7-18/h3-8H2,1-2H3/q+1.
What are the key properties of 1,3-dimethyl-8-(piperidin-1-ylmethyl)purin-3-ium-2,6-dione?
1,3-dimethyl-8-(piperidin-1-ylmethyl)purin-3-ium-2,6-dione has a molecular weight of 276.32 g/mol, XLogP of -0.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-(piperidin-1-ylmethyl)purin-3-ium-2,6-dione is sourced from PubChem (CID 78175645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).