2,4-dimethyl-6-prop-2-enyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione

C12H16N5O2+ — CID 78172369

IUPAC2,4-dimethyl-6-prop-2-enyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione
SMILESC=CC[N+]1=C2N=C3C(C(=O)N(C)C(=O)N3C)N2CC1
InChIInChI=1S/C12H16N5O2/c1-4-5-16-6-7-17-8-9(13-11(16)17)14(2)12(19)15(3)10(8)18/h4,8H,1,5-7H2,2-3H3/q+1
InChIKeyNOAZLDBRPMQWOC-UHFFFAOYSA-N
MW262.29 g/mol
LogP-0.84
Rot. Bonds2

About 2,4-dimethyl-6-prop-2-enyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione

2,4-dimethyl-6-prop-2-enyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione (PubChem CID 78172369) has the molecular formula C12H16N5O2+ and a molecular weight of 262.29 g/mol. Its IUPAC name is 2,4-dimethyl-6-prop-2-enyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione.

Molecular Properties

Compound Name2,4-dimethyl-6-prop-2-enyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione
PubChem CID78172369
Molecular FormulaC12H16N5O2+
Molecular Weight262.29 g/mol
Exact Mass262.13
IUPAC Name2,4-dimethyl-6-prop-2-enyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione
SMILESC=CC[N+]1=C2N=C3C(C(=O)N(C)C(=O)N3C)N2CC1
InChIInChI=1S/C12H16N5O2/c1-4-5-16-6-7-17-8-9(13-11(16)17)14(2)12(19)15(3)10(8)18/h4,8H,1,5-7H2,2-3H3/q+1
InChIKeyNOAZLDBRPMQWOC-UHFFFAOYSA-N
XLogP-0.84
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 5-0.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,4-dimethyl-6-prop-2-enyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione with MolForge

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Related Compounds

3,7-Dimethyl-1-prop-2-enyl-4,5-dihydropurine-2,6-dione
CID 135044914
4-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)butanamide
CID 133594333
2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)acetamide
CID 133606167
1,3,7-Trimethyl-8-propan-2-yl-4,5-dihydropurine-2,6-dione
CID 153137216
8-(dimethylamino)-3-ethyl-1-propyl-5H-purine-2,6-dione
CID 163663150
8-ethynyl-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione
CID 73198848
2-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 73269129
[1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-5H-purin-8-ylidene]-dimethylazanium
CID 73328331
[1,3-dimethyl-7-(2-methylpropyl)-2,6-dioxo-5H-purin-8-ylidene]-diethylazanium
CID 73328332
7,8-diethyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73683668
1,3-dimethyl-8-piperazin-1-ium-1-ylidene-7-prop-2-enyl-5H-purine-2,6-dione
CID 73860470
8-bromo-3-methyl-7-(3-oxobutan-2-yl)-1-prop-2-enyl-5H-purin-7-ium-2,6-dione
CID 74776475

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-prop-2-enyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione?
The IUPAC name of 2,4-dimethyl-6-prop-2-enyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione (CID 78172369) is 2,4-dimethyl-6-prop-2-enyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione.
What is the SMILES notation for 2,4-dimethyl-6-prop-2-enyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione?
The canonical SMILES for 2,4-dimethyl-6-prop-2-enyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione is C=CC[N+]1=C2N=C3C(C(=O)N(C)C(=O)N3C)N2CC1.
What is the InChIKey of 2,4-dimethyl-6-prop-2-enyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione?
The InChIKey is NOAZLDBRPMQWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N5O2/c1-4-5-16-6-7-17-8-9(13-11(16)17)14(2)12(19)15(3)10(8)18/h4,8H,1,5-7H2,2-3H3/q+1.
What are the key properties of 2,4-dimethyl-6-prop-2-enyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione?
2,4-dimethyl-6-prop-2-enyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione has a molecular weight of 262.29 g/mol, XLogP of -0.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-prop-2-enyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione is sourced from PubChem (CID 78172369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).