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

C13H18N5O2+ — CID 74776507

IUPAC2,4-dimethyl-6-(2-methylprop-2-enyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione
SMILESC=C(C)C[N+]1=C2N=C3C(C(=O)N(C)C(=O)N3C)N2CC1
InChIInChI=1S/C13H18N5O2/c1-8(2)7-17-5-6-18-9-10(14-12(17)18)15(3)13(20)16(4)11(9)19/h9H,1,5-7H2,2-4H3/q+1
InChIKeyPRRFWYBBJXPTBG-UHFFFAOYSA-N
MW276.32 g/mol
LogP-0.45
Rot. Bonds2

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

2,4-dimethyl-6-(2-methylprop-2-enyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione (PubChem CID 74776507) has the molecular formula C13H18N5O2+ and a molecular weight of 276.32 g/mol. Its IUPAC name is 2,4-dimethyl-6-(2-methylprop-2-enyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione.

Molecular Properties

Compound Name2,4-dimethyl-6-(2-methylprop-2-enyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione
PubChem CID74776507
Molecular FormulaC13H18N5O2+
Molecular Weight276.32 g/mol
Exact Mass276.15
IUPAC Name2,4-dimethyl-6-(2-methylprop-2-enyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione
SMILESC=C(C)C[N+]1=C2N=C3C(C(=O)N(C)C(=O)N3C)N2CC1
InChIInChI=1S/C13H18N5O2/c1-8(2)7-17-5-6-18-9-10(14-12(17)18)15(3)13(20)16(4)11(9)19/h9H,1,5-7H2,2-4H3/q+1
InChIKeyPRRFWYBBJXPTBG-UHFFFAOYSA-N
XLogP-0.45
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 5-0.45
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-(2-methylprop-2-enyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione?
The IUPAC name of 2,4-dimethyl-6-(2-methylprop-2-enyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione (CID 74776507) is 2,4-dimethyl-6-(2-methylprop-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-(2-methylprop-2-enyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione?
The canonical SMILES for 2,4-dimethyl-6-(2-methylprop-2-enyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione is C=C(C)C[N+]1=C2N=C3C(C(=O)N(C)C(=O)N3C)N2CC1.
What is the InChIKey of 2,4-dimethyl-6-(2-methylprop-2-enyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione?
The InChIKey is PRRFWYBBJXPTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N5O2/c1-8(2)7-17-5-6-18-9-10(14-12(17)18)15(3)13(20)16(4)11(9)19/h9H,1,5-7H2,2-4H3/q+1.
What are the key properties of 2,4-dimethyl-6-(2-methylprop-2-enyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione?
2,4-dimethyl-6-(2-methylprop-2-enyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione has a molecular weight of 276.32 g/mol, XLogP of -0.45, 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-(2-methylprop-2-enyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-6-ium-1,3-dione is sourced from PubChem (CID 74776507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).