ethyl 4-(2,4,7,8-tetramethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl)benzoate

C20H22N5O4+ — CID 73281029

IUPACethyl 4-(2,4,7,8-tetramethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)c(C)[n+]3c2N=C2C3C(=O)N(C)C(=O)N2C)cc1
InChIInChI=1S/C20H22N5O4/c1-6-29-18(27)13-7-9-14(10-8-13)24-11(2)12(3)25-15-16(21-19(24)25)22(4)20(28)23(5)17(15)26/h7-10,15H,6H2,1-5H3/q+1
InChIKeyZKGJQWATVLAXDN-UHFFFAOYSA-N
MW396.43 g/mol
LogP1.67
Rot. Bonds3

About ethyl 4-(2,4,7,8-tetramethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl)benzoate

ethyl 4-(2,4,7,8-tetramethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl)benzoate (PubChem CID 73281029) has the molecular formula C20H22N5O4+ and a molecular weight of 396.43 g/mol. Its IUPAC name is ethyl 4-(2,4,7,8-tetramethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(2,4,7,8-tetramethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl)benzoate
PubChem CID73281029
Molecular FormulaC20H22N5O4+
Molecular Weight396.43 g/mol
Exact Mass396.17
IUPAC Nameethyl 4-(2,4,7,8-tetramethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2c(C)c(C)[n+]3c2N=C2C3C(=O)N(C)C(=O)N2C)cc1
InChIInChI=1S/C20H22N5O4/c1-6-29-18(27)13-7-9-14(10-8-13)24-11(2)12(3)25-15-16(21-19(24)25)22(4)20(28)23(5)17(15)26/h7-10,15H,6H2,1-5H3/q+1
InChIKeyZKGJQWATVLAXDN-UHFFFAOYSA-N
XLogP1.67
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 51.67
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

6-(2-ethoxyphenyl)-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78413672
ethyl 4-[4,7-dimethyl-1,3-dioxo-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-9-ium-6-yl]benzoate
CID 78370450
2-[6-(3-methoxyphenyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl]acetamide
CID 73280896
6-(4-bromophenyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73280915
ethyl 4-[3-(2-amino-2-oxoethyl)-1-methyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-9-yl]benzoate
CID 167998400
ethyl 4-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)benzoate
CID 20888090
6-(2-ethylphenyl)-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73328343
ethyl 4-(4-formyl-3,5-dimethylpyrazol-1-yl)benzoate
CID 84760452
6-butan-2-yl-2-(3,3-dimethyl-2-oxobutyl)-4,7,8-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73280104
diethyl 2-(4-ethoxycarbonylphenyl)-1,3-dimethyl-6-oxocyclohepta[c]pyrrole-5,7-dicarboxylate
CID 16647708
methyl 2-(6-cyclohexyl-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)acetate
CID 73328347
6-butyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 85441007

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,4,7,8-tetramethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl)benzoate?
The IUPAC name of ethyl 4-(2,4,7,8-tetramethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl)benzoate (CID 73281029) is ethyl 4-(2,4,7,8-tetramethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl)benzoate.
What is the SMILES notation for ethyl 4-(2,4,7,8-tetramethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl)benzoate?
The canonical SMILES for ethyl 4-(2,4,7,8-tetramethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl)benzoate is CCOC(=O)c1ccc(-n2c(C)c(C)[n+]3c2N=C2C3C(=O)N(C)C(=O)N2C)cc1.
What is the InChIKey of ethyl 4-(2,4,7,8-tetramethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl)benzoate?
The InChIKey is ZKGJQWATVLAXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N5O4/c1-6-29-18(27)13-7-9-14(10-8-13)24-11(2)12(3)25-15-16(21-19(24)25)22(4)20(28)23(5)17(15)26/h7-10,15H,6H2,1-5H3/q+1.
What are the key properties of ethyl 4-(2,4,7,8-tetramethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl)benzoate?
ethyl 4-(2,4,7,8-tetramethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl)benzoate has a molecular weight of 396.43 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,4,7,8-tetramethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl)benzoate is sourced from PubChem (CID 73281029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).