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

C17H17FN5O2+ — CID 78413690

IUPAC6-(2-fluorophenyl)-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESCc1c(C)[n+]2c(n1-c1ccccc1F)N=C1C2C(=O)N(C)C(=O)N1C
InChIInChI=1S/C17H17FN5O2/c1-9-10(2)23-13-14(20(3)17(25)21(4)15(13)24)19-16(23)22(9)12-8-6-5-7-11(12)18/h5-8,13H,1-4H3/q+1
InChIKeyKXJOLELNDIZCTJ-UHFFFAOYSA-N
MW342.35 g/mol
LogP1.63
Rot. Bonds1

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

6-(2-fluorophenyl)-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (PubChem CID 78413690) has the molecular formula C17H17FN5O2+ and a molecular weight of 342.35 g/mol. Its IUPAC name is 6-(2-fluorophenyl)-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.

Molecular Properties

Compound Name6-(2-fluorophenyl)-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
PubChem CID78413690
Molecular FormulaC17H17FN5O2+
Molecular Weight342.35 g/mol
Exact Mass342.14
IUPAC Name6-(2-fluorophenyl)-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESCc1c(C)[n+]2c(n1-c1ccccc1F)N=C1C2C(=O)N(C)C(=O)N1C
InChIInChI=1S/C17H17FN5O2/c1-9-10(2)23-13-14(20(3)17(25)21(4)15(13)24)19-16(23)22(9)12-8-6-5-7-11(12)18/h5-8,13H,1-4H3/q+1
InChIKeyKXJOLELNDIZCTJ-UHFFFAOYSA-N
XLogP1.63
TPSA61.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(2-ethoxyphenyl)-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78413672
6-(2-ethylphenyl)-4,7,8-trimethyl-2-(2-morpholin-4-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73328343
ethyl 4-(2,4,7,8-tetramethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl)benzoate
CID 73281029
6-(5-chloro-2-methoxyphenyl)-4,7,8-trimethyl-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78415211
6-(3-fluorophenyl)-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78488243
6-(4-bromophenyl)-4,7,8-trimethyl-2-(2-piperidin-1-ylethyl)-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73280915
2-[6-(3-methoxyphenyl)-4,7,8-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-2-yl]acetamide
CID 73280896
8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 74722862
4,7,8-trimethyl-2-[(2-methylphenyl)methyl]-6-propan-2-yl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78413714
6-[(4-fluorophenyl)methyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78305622
6-ethyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73326730
7-(3,3-dimethyl-2-oxobutyl)-8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73280945

Frequently Asked Questions

What is the IUPAC name of 6-(2-fluorophenyl)-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The IUPAC name of 6-(2-fluorophenyl)-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (CID 78413690) is 6-(2-fluorophenyl)-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.
What is the SMILES notation for 6-(2-fluorophenyl)-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The canonical SMILES for 6-(2-fluorophenyl)-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is Cc1c(C)[n+]2c(n1-c1ccccc1F)N=C1C2C(=O)N(C)C(=O)N1C.
What is the InChIKey of 6-(2-fluorophenyl)-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The InChIKey is KXJOLELNDIZCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN5O2/c1-9-10(2)23-13-14(20(3)17(25)21(4)15(13)24)19-16(23)22(9)12-8-6-5-7-11(12)18/h5-8,13H,1-4H3/q+1.
What are the key properties of 6-(2-fluorophenyl)-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
6-(2-fluorophenyl)-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione has a molecular weight of 342.35 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluorophenyl)-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is sourced from PubChem (CID 78413690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).