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

C16H26N7O3+ — CID 74580994

IUPAC2-[8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide
SMILESCCN1CCN(CC2=[N+](CC(N)=O)C3C(=O)N(C)C(=O)N(C)C3=N2)CC1
InChIInChI=1S/C16H25N7O3/c1-4-21-5-7-22(8-6-21)10-12-18-14-13(23(12)9-11(17)24)15(25)20(3)16(26)19(14)2/h13H,4-10H2,1-3H3,(H-,17,24)/p+1
InChIKeyPCCWDMVLCOHPLL-UHFFFAOYSA-O
MW364.43 g/mol
LogP-2.18
Rot. Bonds5

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

2-[8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide (PubChem CID 74580994) has the molecular formula C16H26N7O3+ and a molecular weight of 364.43 g/mol. Its IUPAC name is 2-[8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide.

Molecular Properties

Compound Name2-[8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide
PubChem CID74580994
Molecular FormulaC16H26N7O3+
Molecular Weight364.43 g/mol
Exact Mass364.21
IUPAC Name2-[8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide
SMILESCCN1CCN(CC2=[N+](CC(N)=O)C3C(=O)N(C)C(=O)N(C)C3=N2)CC1
InChIInChI=1S/C16H25N7O3/c1-4-21-5-7-22(8-6-21)10-12-18-14-13(23(12)9-11(17)24)15(25)20(3)16(26)19(14)2/h13H,4-10H2,1-3H3,(H-,17,24)/p+1
InChIKeyPCCWDMVLCOHPLL-UHFFFAOYSA-O
XLogP-2.18
TPSA105.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 5-2.18
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

(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]propanamide
CID 139269336
(2S)-2-[3-methyl-1-[2-(methylamino)-2-oxoethyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
CID 139269379
(2S)-2-(1-but-2-ynyl-3-methyl-2,6-dioxo-5H-purin-7-ium-7-yl)propanamide
CID 139269453
2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]acetamide
CID 139269498
2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)-5H-purin-7-ium-7-yl]acetamide
CID 139269499
(2S)-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)-5H-purin-7-ium-7-yl]propanamide
CID 139269525
3-methyl-7-propan-2-yl-8-sulfanylidene-5H-purine-2,6-dione
CID 24869251
9-(2-Bromoethyl)-1,3-dimethyltetrahydropyrimido[2,1-f]purinedione
CID 129834678
1,3-dimethyl-7-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]-5H-purin-7-ium-2,6-dione
CID 75355061
8-[4-(2,2-Difluoroethyl)piperazin-1-yl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 133569139
N-(4-acetylimino-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-yl)acetamide
CID 145918504
1,8-dimethyl-3-(2-methylpropyl)-5,7-dihydro-4H-purine-2,6-dione
CID 59525151

Frequently Asked Questions

What is the IUPAC name of 2-[8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide?
The IUPAC name of 2-[8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide (CID 74580994) is 2-[8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide.
What is the SMILES notation for 2-[8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide?
The canonical SMILES for 2-[8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide is CCN1CCN(CC2=[N+](CC(N)=O)C3C(=O)N(C)C(=O)N(C)C3=N2)CC1.
What is the InChIKey of 2-[8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide?
The InChIKey is PCCWDMVLCOHPLL-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H25N7O3/c1-4-21-5-7-22(8-6-21)10-12-18-14-13(23(12)9-11(17)24)15(25)20(3)16(26)19(14)2/h13H,4-10H2,1-3H3,(H-,17,24)/p+1.
What are the key properties of 2-[8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide?
2-[8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide has a molecular weight of 364.43 g/mol, XLogP of -2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(4-ethylpiperazin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide is sourced from PubChem (CID 74580994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).