6-ethyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione

C12H16N5O2+ — CID 73326730

IUPAC6-ethyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESCCn1c(C)c[n+]2c1N=C1C2C(=O)N(C)C(=O)N1C
InChIInChI=1S/C12H16N5O2/c1-5-16-7(2)6-17-8-9(13-11(16)17)14(3)12(19)15(4)10(8)18/h6,8H,5H2,1-4H3/q+1
InChIKeyLEJKVIZOVADCHL-UHFFFAOYSA-N
MW262.29 g/mol
LogP0.21
Rot. Bonds1

About 6-ethyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione

6-ethyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (PubChem CID 73326730) has the molecular formula C12H16N5O2+ and a molecular weight of 262.29 g/mol. Its IUPAC name is 6-ethyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.

Molecular Properties

Compound Name6-ethyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
PubChem CID73326730
Molecular FormulaC12H16N5O2+
Molecular Weight262.29 g/mol
Exact Mass262.13
IUPAC Name6-ethyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESCCn1c(C)c[n+]2c1N=C1C2C(=O)N(C)C(=O)N1C
InChIInChI=1S/C12H16N5O2/c1-5-16-7(2)6-17-8-9(13-11(16)17)14(3)12(19)15(4)10(8)18/h6,8H,5H2,1-4H3/q+1
InChIKeyLEJKVIZOVADCHL-UHFFFAOYSA-N
XLogP0.21
TPSA61.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-ethyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione with MolForge

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Related Compounds

6-butyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 85441007
2-butyl-6-ethyl-4,7-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73281012
6-[(4-fluorophenyl)methyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78305622
2,4,7-trimethyl-6-[2-(4-methylanilino)ethyl]-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73394723
6-[3-(4-methoxyanilino)propyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73402608
2,6-bis(2-methoxyethyl)-4,7-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73328374
6-[2-(2-methoxy-5-methylanilino)ethyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73394597
6-[3-(2,4-dimethoxyanilino)propyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73402444
7-tert-butyl-6-(2-hydroxyethyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73448619
methyl 3-(4,7-dimethyl-1,3-dioxo-6-propyl-9aH-purino[7,8-a]imidazol-9-ium-2-yl)propanoate
CID 73326742
6-(3-fluorophenyl)-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78488243
4,7-dimethyl-2-(2-oxopropyl)-6-prop-2-enyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78413521

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The IUPAC name of 6-ethyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (CID 73326730) is 6-ethyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.
What is the SMILES notation for 6-ethyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The canonical SMILES for 6-ethyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is CCn1c(C)c[n+]2c1N=C1C2C(=O)N(C)C(=O)N1C.
What is the InChIKey of 6-ethyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The InChIKey is LEJKVIZOVADCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N5O2/c1-5-16-7(2)6-17-8-9(13-11(16)17)14(3)12(19)15(4)10(8)18/h6,8H,5H2,1-4H3/q+1.
What are the key properties of 6-ethyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
6-ethyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione has a molecular weight of 262.29 g/mol, XLogP of 0.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is sourced from PubChem (CID 73326730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).