ethyl 4-[(7-butyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate

C19H31N6O4+ — CID 78203211

IUPACethyl 4-[(7-butyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate
SMILESCCCC[N+]1=C(CN2CCN(C(=O)OCC)CC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C19H31N6O4/c1-5-7-8-25-14(13-23-9-11-24(12-10-23)19(28)29-6-2)20-16-15(25)17(26)22(4)18(27)21(16)3/h15H,5-13H2,1-4H3/q+1
InChIKeyBJGZYSXLYDQLDZ-UHFFFAOYSA-N
MW407.50 g/mol
LogP0.28
Rot. Bonds6

About ethyl 4-[(7-butyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate

ethyl 4-[(7-butyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate (PubChem CID 78203211) has the molecular formula C19H31N6O4+ and a molecular weight of 407.50 g/mol. Its IUPAC name is ethyl 4-[(7-butyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(7-butyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate
PubChem CID78203211
Molecular FormulaC19H31N6O4+
Molecular Weight407.50 g/mol
Exact Mass407.24
IUPAC Nameethyl 4-[(7-butyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate
SMILESCCCC[N+]1=C(CN2CCN(C(=O)OCC)CC2)N=C2C1C(=O)N(C)C(=O)N2C
InChIInChI=1S/C19H31N6O4/c1-5-7-8-25-14(13-23-9-11-24(12-10-23)19(28)29-6-2)20-16-15(25)17(26)22(4)18(27)21(16)3/h15H,5-13H2,1-4H3/q+1
InChIKeyBJGZYSXLYDQLDZ-UHFFFAOYSA-N
XLogP0.28
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[(7-butyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide;hydrochloride
CID 67592023
N,N-diethyl-4-[3-(1,3,7-trimethyl-2,6-dioxo-4,5-dihydropurin-8-yl)propyl]piperazine-1-carboxamide
CID 9866870
N,N-diethyl-4-(1,3,7-trimethyl-2,6-dioxo-8-propyl-5H-purin-4-yl)piperazine-1-carboxamide
CID 67592024
1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione
CID 73157697
1,3-dimethyl-7-(2-piperidin-1-ylethyl)-5H-purin-7-ium-2,6-dione
CID 73157699
1,3-dimethyl-7-(2-oxopropyl)-8-(piperidin-1-ylmethyl)-5H-purin-7-ium-2,6-dione
CID 73280405
ethyl 4-[[7-(3,3-dimethyl-2-oxobutyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
CID 73281549
Ethyl 4-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate
CID 73281550
Ethyl 4-[[3-methyl-2,6-dioxo-7-(3-oxobutan-2-yl)-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate
CID 73281664
Ethyl 4-[[3-methyl-2,6-dioxo-7-(2-oxopropyl)-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate
CID 73282217
Ethyl 4-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate
CID 73282233
methyl 2-[8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
CID 73282323

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(7-butyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(7-butyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate (CID 78203211) is ethyl 4-[(7-butyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(7-butyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(7-butyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate is CCCC[N+]1=C(CN2CCN(C(=O)OCC)CC2)N=C2C1C(=O)N(C)C(=O)N2C.
What is the InChIKey of ethyl 4-[(7-butyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate?
The InChIKey is BJGZYSXLYDQLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N6O4/c1-5-7-8-25-14(13-23-9-11-24(12-10-23)19(28)29-6-2)20-16-15(25)17(26)22(4)18(27)21(16)3/h15H,5-13H2,1-4H3/q+1.
What are the key properties of ethyl 4-[(7-butyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate?
ethyl 4-[(7-butyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate has a molecular weight of 407.50 g/mol, XLogP of 0.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(7-butyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 78203211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).