6-(2-ethoxyphenyl)-4,7-dimethyl-2-(2-methylpropyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione

C21H26N5O3+ — CID 78461475

IUPAC6-(2-ethoxyphenyl)-4,7-dimethyl-2-(2-methylpropyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESCCOc1ccccc1-n1c(C)c[n+]2c1N=C1C2C(=O)N(CC(C)C)C(=O)N1C
InChIInChI=1S/C21H26N5O3/c1-6-29-16-10-8-7-9-15(16)26-14(4)12-24-17-18(22-20(24)26)23(5)21(28)25(19(17)27)11-13(2)3/h7-10,12-13,17H,6,11H2,1-5H3/q+1
InChIKeyIPMYVLLHYHSRKV-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.61
Rot. Bonds5

About 6-(2-ethoxyphenyl)-4,7-dimethyl-2-(2-methylpropyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione

6-(2-ethoxyphenyl)-4,7-dimethyl-2-(2-methylpropyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (PubChem CID 78461475) has the molecular formula C21H26N5O3+ and a molecular weight of 396.47 g/mol. Its IUPAC name is 6-(2-ethoxyphenyl)-4,7-dimethyl-2-(2-methylpropyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.

Molecular Properties

Compound Name6-(2-ethoxyphenyl)-4,7-dimethyl-2-(2-methylpropyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
PubChem CID78461475
Molecular FormulaC21H26N5O3+
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Name6-(2-ethoxyphenyl)-4,7-dimethyl-2-(2-methylpropyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESCCOc1ccccc1-n1c(C)c[n+]2c1N=C1C2C(=O)N(CC(C)C)C(=O)N1C
InChIInChI=1S/C21H26N5O3/c1-6-29-16-10-8-7-9-15(16)26-14(4)12-24-17-18(22-20(24)26)23(5)21(28)25(19(17)27)11-13(2)3/h7-10,12-13,17H,6,11H2,1-5H3/q+1
InChIKeyIPMYVLLHYHSRKV-UHFFFAOYSA-N
XLogP2.61
TPSA71.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
6-(2-ethoxyphenyl)-2-ethyl-4-methyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78415745
6-(4-ethoxyphenyl)-4-methyl-2-(2-methylpropyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78368245
ethyl 4-[4,7-dimethyl-1,3-dioxo-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-9-ium-6-yl]benzoate
CID 78370450
ethyl 3-(6-butan-2-yl-4,7-dimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate
CID 73448608
2,6-bis(2-methoxyethyl)-4,7-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73328374
6-(3-fluorophenyl)-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78488243
methyl 2-[6-(3-methoxypropyl)-4,7-dimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl]acetate
CID 73328385
6-butyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 85441007
4,7-dimethyl-2-(2-oxopropyl)-6-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78413521
2,4,7-trimethyl-6-[4-(2-morpholin-4-ylethoxy)phenyl]-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73259072
6-[(4-fluorophenyl)methyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78305622

Frequently Asked Questions

What is the IUPAC name of 6-(2-ethoxyphenyl)-4,7-dimethyl-2-(2-methylpropyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The IUPAC name of 6-(2-ethoxyphenyl)-4,7-dimethyl-2-(2-methylpropyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (CID 78461475) is 6-(2-ethoxyphenyl)-4,7-dimethyl-2-(2-methylpropyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.
What is the SMILES notation for 6-(2-ethoxyphenyl)-4,7-dimethyl-2-(2-methylpropyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The canonical SMILES for 6-(2-ethoxyphenyl)-4,7-dimethyl-2-(2-methylpropyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is CCOc1ccccc1-n1c(C)c[n+]2c1N=C1C2C(=O)N(CC(C)C)C(=O)N1C.
What is the InChIKey of 6-(2-ethoxyphenyl)-4,7-dimethyl-2-(2-methylpropyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The InChIKey is IPMYVLLHYHSRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N5O3/c1-6-29-16-10-8-7-9-15(16)26-14(4)12-24-17-18(22-20(24)26)23(5)21(28)25(19(17)27)11-13(2)3/h7-10,12-13,17H,6,11H2,1-5H3/q+1.
What are the key properties of 6-(2-ethoxyphenyl)-4,7-dimethyl-2-(2-methylpropyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
6-(2-ethoxyphenyl)-4,7-dimethyl-2-(2-methylpropyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione has a molecular weight of 396.47 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-ethoxyphenyl)-4,7-dimethyl-2-(2-methylpropyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is sourced from PubChem (CID 78461475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).