1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]purin-3-ium-2,6-dione

C14H20N5O2+ — CID 78210772

IUPAC1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]purin-3-ium-2,6-dione
SMILESCC1CCCN(CC2=NC3=[N+](C)C(=O)N(C)C(=O)C3=N2)C1
InChIInChI=1S/C14H20N5O2/c1-9-5-4-6-19(7-9)8-10-15-11-12(16-10)17(2)14(21)18(3)13(11)20/h9H,4-8H2,1-3H3/q+1
InChIKeyPERQEDUTFZTBKS-UHFFFAOYSA-N
MW290.35 g/mol
LogP0.20
Rot. Bonds2

About 1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]purin-3-ium-2,6-dione

1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]purin-3-ium-2,6-dione (PubChem CID 78210772) has the molecular formula C14H20N5O2+ and a molecular weight of 290.35 g/mol. Its IUPAC name is 1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]purin-3-ium-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]purin-3-ium-2,6-dione
PubChem CID78210772
Molecular FormulaC14H20N5O2+
Molecular Weight290.35 g/mol
Exact Mass290.16
IUPAC Name1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]purin-3-ium-2,6-dione
SMILESCC1CCCN(CC2=NC3=[N+](C)C(=O)N(C)C(=O)C3=N2)C1
InChIInChI=1S/C14H20N5O2/c1-9-5-4-6-19(7-9)8-10-15-11-12(16-10)17(2)14(21)18(3)13(11)20/h9H,4-8H2,1-3H3/q+1
InChIKeyPERQEDUTFZTBKS-UHFFFAOYSA-N
XLogP0.20
TPSA68.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]purin-3-ium-2,6-dione with MolForge

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Related Compounds

PD-116948;PD116948;Cpx;dpcpx
CID 44483362
8-cyclopentyl-1,3-dipropyl-4H-purine-2,6-dione
CID 24870787
8-cyclopentyl-1,3-dimethyl-4H-purine-2,6-dione
CID 24870830
8-cyclopentyl-1,3-dipropyl-5H-purine-2,6-dione
CID 44820639
8-Butyl-4-methyl-1,3-dipropylpurine-2,6-dione
CID 67817999
1-Hexyl-3-methylpurine-2,6,8-trione
CID 69697300
1,3,4-Trimethyl-8-(2-methylpropyl)purine-2,6-dione
CID 151387480
8-cyclopentyl-1,3-dimethyl-5H-purine-2,6-dione
CID 152743146
5-[N-[2-(dimethylamino)ethyl]-C-ethylcarbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7369451
5-[N-[2-(diethylamino)ethyl]-C-ethylcarbonimidoyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 7509718
8-Cyclohexyl-7-ethyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 9922110
8-cyclobutyl-1,3-dimethyl-4H-purine-2,6-dione
CID 21117180

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]purin-3-ium-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]purin-3-ium-2,6-dione (CID 78210772) is 1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]purin-3-ium-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]purin-3-ium-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]purin-3-ium-2,6-dione is CC1CCCN(CC2=NC3=[N+](C)C(=O)N(C)C(=O)C3=N2)C1.
What is the InChIKey of 1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]purin-3-ium-2,6-dione?
The InChIKey is PERQEDUTFZTBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N5O2/c1-9-5-4-6-19(7-9)8-10-15-11-12(16-10)17(2)14(21)18(3)13(11)20/h9H,4-8H2,1-3H3/q+1.
What are the key properties of 1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]purin-3-ium-2,6-dione?
1,3-dimethyl-8-[(3-methylpiperidin-1-yl)methyl]purin-3-ium-2,6-dione has a molecular weight of 290.35 g/mol, XLogP of 0.20, 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-[(3-methylpiperidin-1-yl)methyl]purin-3-ium-2,6-dione is sourced from PubChem (CID 78210772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).