2-[1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide

C15H24N7O3+ — CID 74549143

IUPAC2-[1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide
SMILESCN1CCN(CC2=[N+](CC(N)=O)C3C(=O)N(C)C(=O)N(C)C3=N2)CC1
InChIInChI=1S/C15H23N7O3/c1-18-4-6-21(7-5-18)9-11-17-13-12(22(11)8-10(16)23)14(24)20(3)15(25)19(13)2/h12H,4-9H2,1-3H3,(H-,16,23)/p+1
InChIKeyGZHBTDOBFMTECW-UHFFFAOYSA-O
MW350.40 g/mol
LogP-2.57
Rot. Bonds4

About 2-[1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide

2-[1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide (PubChem CID 74549143) has the molecular formula C15H24N7O3+ and a molecular weight of 350.40 g/mol. Its IUPAC name is 2-[1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide.

Molecular Properties

Compound Name2-[1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide
PubChem CID74549143
Molecular FormulaC15H24N7O3+
Molecular Weight350.40 g/mol
Exact Mass350.19
IUPAC Name2-[1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide
SMILESCN1CCN(CC2=[N+](CC(N)=O)C3C(=O)N(C)C(=O)N(C)C3=N2)CC1
InChIInChI=1S/C15H23N7O3/c1-18-4-6-21(7-5-18)9-11-17-13-12(22(11)8-10(16)23)14(24)20(3)15(25)19(13)2/h12H,4-9H2,1-3H3,(H-,16,23)/p+1
InChIKeyGZHBTDOBFMTECW-UHFFFAOYSA-O
XLogP-2.57
TPSA105.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 5-2.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
CID 78346564
8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(3-methylbutyl)-5H-purin-7-ium-2,6-dione
CID 75689041
7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 74579464
1,3-dimethyl-7-(2-morpholin-4-ylethyl)-8-(morpholin-4-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 78202843
ethyl 4-[(7-benzyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate
CID 74708029
1,3-dimethyl-7-(3-methylbutyl)-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 78295938
7-(3,3-dimethyl-2-oxobutyl)-8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73280945
methyl 2-[8-[(4-benzylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
CID 78203276
ethyl 4-[[1,3-dimethyl-2,6-dioxo-7-(2-phenylethyl)-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
CID 74732338
1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-pentyl-5H-purin-7-ium-2,6-dione
CID 78379086
ethyl 4-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
CID 74742689
ethyl 4-[[1,3-dimethyl-2,6-dioxo-7-(3-oxobutan-2-yl)-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
CID 74580090

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide?
The IUPAC name of 2-[1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide (CID 74549143) is 2-[1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide.
What is the SMILES notation for 2-[1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide?
The canonical SMILES for 2-[1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide is CN1CCN(CC2=[N+](CC(N)=O)C3C(=O)N(C)C(=O)N(C)C3=N2)CC1.
What is the InChIKey of 2-[1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide?
The InChIKey is GZHBTDOBFMTECW-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H23N7O3/c1-18-4-6-21(7-5-18)9-11-17-13-12(22(11)8-10(16)23)14(24)20(3)15(25)19(13)2/h12H,4-9H2,1-3H3,(H-,16,23)/p+1.
What are the key properties of 2-[1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide?
2-[1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide has a molecular weight of 350.40 g/mol, XLogP of -2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide is sourced from PubChem (CID 74549143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).