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

C16H15FN5O2+ — CID 78488243

IUPAC6-(3-fluorophenyl)-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESCc1c[n+]2c(n1-c1cccc(F)c1)N=C1C2C(=O)N(C)C(=O)N1C
InChIInChI=1S/C16H15FN5O2/c1-9-8-21-12-13(19(2)16(24)20(3)14(12)23)18-15(21)22(9)11-6-4-5-10(17)7-11/h4-8,12H,1-3H3/q+1
InChIKeyFSRQBDZEEYAUDY-UHFFFAOYSA-N
MW328.33 g/mol
LogP1.32
Rot. Bonds1

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

6-(3-fluorophenyl)-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (PubChem CID 78488243) has the molecular formula C16H15FN5O2+ and a molecular weight of 328.33 g/mol. Its IUPAC name is 6-(3-fluorophenyl)-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.

Molecular Properties

Compound Name6-(3-fluorophenyl)-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
PubChem CID78488243
Molecular FormulaC16H15FN5O2+
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Name6-(3-fluorophenyl)-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESCc1c[n+]2c(n1-c1cccc(F)c1)N=C1C2C(=O)N(C)C(=O)N1C
InChIInChI=1S/C16H15FN5O2/c1-9-8-21-12-13(19(2)16(24)20(3)14(12)23)18-15(21)22(9)11-6-4-5-10(17)7-11/h4-8,12H,1-3H3/q+1
InChIKeyFSRQBDZEEYAUDY-UHFFFAOYSA-N
XLogP1.32
TPSA61.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 51.32
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

2-[3-(2,4,7-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl)phenoxy]acetamide
CID 73402169
6-(3,5-dimethylphenyl)-7-(4-fluorophenyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73328806
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
2,4,7-trimethyl-6-[4-(2-morpholin-4-ylethoxy)phenyl]-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73259072
ethyl 4-[4,7-dimethyl-1,3-dioxo-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-9-ium-6-yl]benzoate
CID 78370450
6-(2-fluorophenyl)-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78413690
6-[3-(4-methoxyanilino)propyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73402608
7-(4-ethylphenyl)-6-(4-methoxyphenyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78374518
6-[2-(2-methoxy-5-methylanilino)ethyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73394597
6-[3-(2,4-dimethoxyanilino)propyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73402444
6-(4-fluorophenyl)-2,4-dimethyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78373265

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluorophenyl)-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The IUPAC name of 6-(3-fluorophenyl)-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (CID 78488243) is 6-(3-fluorophenyl)-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.
What is the SMILES notation for 6-(3-fluorophenyl)-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The canonical SMILES for 6-(3-fluorophenyl)-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is Cc1c[n+]2c(n1-c1cccc(F)c1)N=C1C2C(=O)N(C)C(=O)N1C.
What is the InChIKey of 6-(3-fluorophenyl)-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The InChIKey is FSRQBDZEEYAUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN5O2/c1-9-8-21-12-13(19(2)16(24)20(3)14(12)23)18-15(21)22(9)11-6-4-5-10(17)7-11/h4-8,12H,1-3H3/q+1.
What are the key properties of 6-(3-fluorophenyl)-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
6-(3-fluorophenyl)-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione has a molecular weight of 328.33 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenyl)-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is sourced from PubChem (CID 78488243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).