6-[(4-fluorophenyl)methyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione

C17H17FN5O2+ — CID 78305622

IUPAC6-[(4-fluorophenyl)methyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESCc1c[n+]2c(n1Cc1ccc(F)cc1)N=C1C2C(=O)N(C)C(=O)N1C
InChIInChI=1S/C17H17FN5O2/c1-10-8-23-13-14(20(2)17(25)21(3)15(13)24)19-16(23)22(10)9-11-4-6-12(18)7-5-11/h4-8,13H,9H2,1-3H3/q+1
InChIKeyIUESPPCGHQEARF-UHFFFAOYSA-N
MW342.35 g/mol
LogP1.38
Rot. Bonds2

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

6-[(4-fluorophenyl)methyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (PubChem CID 78305622) has the molecular formula C17H17FN5O2+ and a molecular weight of 342.35 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
PubChem CID78305622
Molecular FormulaC17H17FN5O2+
Molecular Weight342.35 g/mol
Exact Mass342.14
IUPAC Name6-[(4-fluorophenyl)methyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESCc1c[n+]2c(n1Cc1ccc(F)cc1)N=C1C2C(=O)N(C)C(=O)N1C
InChIInChI=1S/C17H17FN5O2/c1-10-8-23-13-14(20(2)17(25)21(3)15(13)24)19-16(23)22(10)9-11-4-6-12(18)7-5-11/h4-8,13H,9H2,1-3H3/q+1
InChIKeyIUESPPCGHQEARF-UHFFFAOYSA-N
XLogP1.38
TPSA61.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 51.38
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)methyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione with MolForge

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Related Compounds

6-ethyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73326730
6-butyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 85441007
6-(3-fluorophenyl)-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78488243
6-(3,5-dimethylphenyl)-7-(4-fluorophenyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73328806
6-(3,4-dimethylphenyl)-7-(4-fluorophenyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73265869
2,6-bis(2-methoxyethyl)-4,7-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73328374
2-butyl-6-ethyl-4,7-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73281012
4,7-dimethyl-2-[(4-methylphenyl)methyl]-6-(oxolan-2-ylmethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 74690219
6-[2-(2-methoxy-5-methylanilino)ethyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73394597
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-(2-methoxyethyl)-4,7-dimethyl-2-(2-methylprop-2-enyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78305242

Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The IUPAC name of 6-[(4-fluorophenyl)methyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (CID 78305622) is 6-[(4-fluorophenyl)methyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.
What is the SMILES notation for 6-[(4-fluorophenyl)methyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The canonical SMILES for 6-[(4-fluorophenyl)methyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is Cc1c[n+]2c(n1Cc1ccc(F)cc1)N=C1C2C(=O)N(C)C(=O)N1C.
What is the InChIKey of 6-[(4-fluorophenyl)methyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The InChIKey is IUESPPCGHQEARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN5O2/c1-10-8-23-13-14(20(2)17(25)21(3)15(13)24)19-16(23)22(10)9-11-4-6-12(18)7-5-11/h4-8,13H,9H2,1-3H3/q+1.
What are the key properties of 6-[(4-fluorophenyl)methyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
6-[(4-fluorophenyl)methyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione has a molecular weight of 342.35 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is sourced from PubChem (CID 78305622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).