1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]purin-3-ium-2,6-dione

C13H19N6O2+ — CID 74562618

IUPAC1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]purin-3-ium-2,6-dione
SMILESCN1CCN(CC2=NC3=[N+](C)C(=O)N(C)C(=O)C3=N2)CC1
InChIInChI=1S/C13H19N6O2/c1-16-4-6-19(7-5-16)8-9-14-10-11(15-9)17(2)13(21)18(3)12(10)20/h4-8H2,1-3H3/q+1
InChIKeyVBRQVHIFPFCXJL-UHFFFAOYSA-N
MW291.33 g/mol
LogP-1.28
Rot. Bonds2

About 1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]purin-3-ium-2,6-dione

1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]purin-3-ium-2,6-dione (PubChem CID 74562618) has the molecular formula C13H19N6O2+ and a molecular weight of 291.33 g/mol. Its IUPAC name is 1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]purin-3-ium-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]purin-3-ium-2,6-dione
PubChem CID74562618
Molecular FormulaC13H19N6O2+
Molecular Weight291.33 g/mol
Exact Mass291.16
IUPAC Name1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]purin-3-ium-2,6-dione
SMILESCN1CCN(CC2=NC3=[N+](C)C(=O)N(C)C(=O)C3=N2)CC1
InChIInChI=1S/C13H19N6O2/c1-16-4-6-19(7-5-16)8-9-14-10-11(15-9)17(2)13(21)18(3)12(10)20/h4-8H2,1-3H3/q+1
InChIKeyVBRQVHIFPFCXJL-UHFFFAOYSA-N
XLogP-1.28
TPSA71.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 5-1.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
Propylmethyl-1-methyl-3-propylxanthine
CID 129711854
Dimethylpropylxanthine
CID 129735825
1,3-dimethyl-6H-pteridine-2,4,7-trione
CID 134891836
1,3-dimethyl-4H-purine-2,6-dione
CID 8525
1-methyl-3-(2-methylpropyl)-5H-purine-2,6-dione
CID 24870675
1,8-Dipropylpurine-2,6-dione
CID 18936627
1,3,8,9-Tetramethyl-4,5-dihydropurine-2,6-dione
CID 58099721
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

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]purin-3-ium-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]purin-3-ium-2,6-dione (CID 74562618) is 1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]purin-3-ium-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]purin-3-ium-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]purin-3-ium-2,6-dione is CN1CCN(CC2=NC3=[N+](C)C(=O)N(C)C(=O)C3=N2)CC1.
What is the InChIKey of 1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]purin-3-ium-2,6-dione?
The InChIKey is VBRQVHIFPFCXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N6O2/c1-16-4-6-19(7-5-16)8-9-14-10-11(15-9)17(2)13(21)18(3)12(10)20/h4-8H2,1-3H3/q+1.
What are the key properties of 1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]purin-3-ium-2,6-dione?
1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]purin-3-ium-2,6-dione has a molecular weight of 291.33 g/mol, XLogP of -1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]purin-3-ium-2,6-dione is sourced from PubChem (CID 74562618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).