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

C22H28ClN6O4+ — CID 74742689

IUPACethyl 4-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC2=[N+](Cc3ccccc3Cl)C3C(=O)N(C)C(=O)N(C)C3=N2)CC1
InChIInChI=1S/C22H28ClN6O4/c1-4-33-22(32)28-11-9-27(10-12-28)14-17-24-19-18(20(30)26(3)21(31)25(19)2)29(17)13-15-7-5-6-8-16(15)23/h5-8,18H,4,9-14H2,1-3H3/q+1
InChIKeyUABOTRRTBHXCKI-UHFFFAOYSA-N
MW475.96 g/mol
LogP1.33
Rot. Bonds5

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

ethyl 4-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate (PubChem CID 74742689) has the molecular formula C22H28ClN6O4+ and a molecular weight of 475.96 g/mol. Its IUPAC name is ethyl 4-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
PubChem CID74742689
Molecular FormulaC22H28ClN6O4+
Molecular Weight475.96 g/mol
Exact Mass475.19
IUPAC Nameethyl 4-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC2=[N+](Cc3ccccc3Cl)C3C(=O)N(C)C(=O)N(C)C3=N2)CC1
InChIInChI=1S/C22H28ClN6O4/c1-4-33-22(32)28-11-9-27(10-12-28)14-17-24-19-18(20(30)26(3)21(31)25(19)2)29(17)13-15-7-5-6-8-16(15)23/h5-8,18H,4,9-14H2,1-3H3/q+1
InChIKeyUABOTRRTBHXCKI-UHFFFAOYSA-N
XLogP1.33
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.96
LogP ≤ 51.33
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

ethyl 4-[(7-benzyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)methyl]piperazine-1-carboxylate
CID 74708029
ethyl 4-[[1,3-dimethyl-2,6-dioxo-7-(2-phenylethyl)-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
CID 74732338
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-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 74580070
7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 74579464
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
8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 74722862
7-benzyl-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78203221
1-[[7-[(3-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperidine-4-carboxamide
CID 74740376
7-[(2,6-dichlorophenyl)methyl]-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73282307
7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-8-[(4-methylpiperidin-1-yl)methyl]-5H-purin-7-ium-2,6-dione
CID 78203372
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-propylsulfanyl-5H-purin-7-ium-2,6-dione
CID 78304063

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate (CID 74742689) is ethyl 4-[[7-[(2-chlorophenyl)methyl]-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-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CC2=[N+](Cc3ccccc3Cl)C3C(=O)N(C)C(=O)N(C)C3=N2)CC1.
What is the InChIKey of ethyl 4-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate?
The InChIKey is UABOTRRTBHXCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN6O4/c1-4-33-22(32)28-11-9-27(10-12-28)14-17-24-19-18(20(30)26(3)21(31)25(19)2)29(17)13-15-7-5-6-8-16(15)23/h5-8,18H,4,9-14H2,1-3H3/q+1.
What are the key properties of ethyl 4-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate?
ethyl 4-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate has a molecular weight of 475.96 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 74742689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).