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

C15H15FN5O2+ — CID 78373265

IUPAC6-(4-fluorophenyl)-2,4-dimethyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESCN1C(=O)C2C(=NC3=[N+]2CCN3c2ccc(F)cc2)N(C)C1=O
InChIInChI=1S/C15H15FN5O2/c1-18-12-11(13(22)19(2)15(18)23)21-8-7-20(14(21)17-12)10-5-3-9(16)4-6-10/h3-6,11H,7-8H2,1-2H3/q+1
InChIKeyMNPCRMOTCWVARU-UHFFFAOYSA-N
MW316.32 g/mol
LogP0.32
Rot. Bonds1

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

6-(4-fluorophenyl)-2,4-dimethyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione (PubChem CID 78373265) has the molecular formula C15H15FN5O2+ and a molecular weight of 316.32 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-2,4-dimethyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione.

Molecular Properties

Compound Name6-(4-fluorophenyl)-2,4-dimethyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
PubChem CID78373265
Molecular FormulaC15H15FN5O2+
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC Name6-(4-fluorophenyl)-2,4-dimethyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESCN1C(=O)C2C(=NC3=[N+]2CCN3c2ccc(F)cc2)N(C)C1=O
InChIInChI=1S/C15H15FN5O2/c1-18-12-11(13(22)19(2)15(18)23)21-8-7-20(14(21)17-12)10-5-3-9(16)4-6-10/h3-6,11H,7-8H2,1-2H3/q+1
InChIKeyMNPCRMOTCWVARU-UHFFFAOYSA-N
XLogP0.32
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

2,4-dimethyl-6-(4-prop-2-enoxyphenyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 74523298
2,4-dimethyl-6-[4-(2-oxopropoxy)phenyl]-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 74824951
6-(4-ethoxyphenyl)-4-methyl-2-propyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78369644
6-(4-ethoxyphenyl)-4-methyl-2-(2-methylpropyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78368245
6-(4-ethoxyphenyl)-4-methyl-2-(2-methylprop-2-enyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78372339
6-(4-ethoxyphenyl)-4-methyl-2-(2-piperidin-1-ylethyl)-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 74732625
9-(4-fluorophenyl)-1,7-dimethyl-3-(3-phenylpropyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 74730896
9-cyclohexyl-3-[(4-fluorophenyl)methyl]-1-methyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 167998752
6-(2-ethoxyphenyl)-2-ethyl-4-methyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78415745
9-(4-bromophenyl)-1-methyl-3-(2-piperidin-1-ylethyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 167997943
9-(4-methoxyphenyl)-1-methyl-3-(3-methylbutyl)-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 156591255
9-(3,5-dimethylphenyl)-3-[(4-fluorophenyl)methyl]-1,7-dimethyl-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-2,4-dione
CID 74722497

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-2,4-dimethyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione?
The IUPAC name of 6-(4-fluorophenyl)-2,4-dimethyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione (CID 78373265) is 6-(4-fluorophenyl)-2,4-dimethyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione.
What is the SMILES notation for 6-(4-fluorophenyl)-2,4-dimethyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione?
The canonical SMILES for 6-(4-fluorophenyl)-2,4-dimethyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione is CN1C(=O)C2C(=NC3=[N+]2CCN3c2ccc(F)cc2)N(C)C1=O.
What is the InChIKey of 6-(4-fluorophenyl)-2,4-dimethyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione?
The InChIKey is MNPCRMOTCWVARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN5O2/c1-18-12-11(13(22)19(2)15(18)23)21-8-7-20(14(21)17-12)10-5-3-9(16)4-6-10/h3-6,11H,7-8H2,1-2H3/q+1.
What are the key properties of 6-(4-fluorophenyl)-2,4-dimethyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione?
6-(4-fluorophenyl)-2,4-dimethyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione has a molecular weight of 316.32 g/mol, XLogP of 0.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-2,4-dimethyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione is sourced from PubChem (CID 78373265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).