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

C23H21FN5O2+ — CID 73265869

IUPAC6-(3,4-dimethylphenyl)-7-(4-fluorophenyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESCc1ccc(-n2c(-c3ccc(F)cc3)c[n+]3c2N=C2C3C(=O)N(C)C(=O)N2C)cc1C
InChIInChI=1S/C23H21FN5O2/c1-13-5-10-17(11-14(13)2)29-18(15-6-8-16(24)9-7-15)12-28-19-20(25-22(28)29)26(3)23(31)27(4)21(19)30/h5-12,19H,1-4H3/q+1
InChIKeyVXVNFYMNCGLUKM-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.30
Rot. Bonds2

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

6-(3,4-dimethylphenyl)-7-(4-fluorophenyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (PubChem CID 73265869) has the molecular formula C23H21FN5O2+ and a molecular weight of 418.45 g/mol. Its IUPAC name is 6-(3,4-dimethylphenyl)-7-(4-fluorophenyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.

Molecular Properties

Compound Name6-(3,4-dimethylphenyl)-7-(4-fluorophenyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
PubChem CID73265869
Molecular FormulaC23H21FN5O2+
Molecular Weight418.45 g/mol
Exact Mass418.17
IUPAC Name6-(3,4-dimethylphenyl)-7-(4-fluorophenyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESCc1ccc(-n2c(-c3ccc(F)cc3)c[n+]3c2N=C2C3C(=O)N(C)C(=O)N2C)cc1C
InChIInChI=1S/C23H21FN5O2/c1-13-5-10-17(11-14(13)2)29-18(15-6-8-16(24)9-7-15)12-28-19-20(25-22(28)29)26(3)23(31)27(4)21(19)30/h5-12,19H,1-4H3/q+1
InChIKeyVXVNFYMNCGLUKM-UHFFFAOYSA-N
XLogP3.30
TPSA61.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.30
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-(3,5-dimethylphenyl)-7-(4-fluorophenyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73328806
6-(3-fluorophenyl)-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78488243
7-(4-ethylphenyl)-6-(4-methoxyphenyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78374518
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-[2-(4-methylanilino)ethyl]-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73394723
6-(4-fluorophenyl)-2,4-dimethyl-8,9a-dihydro-7H-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78373265
2-[3-(2,4,7-trimethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl)phenoxy]acetamide
CID 73402169
6-butyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 85441007
2,4,7-trimethyl-6-[4-(2-morpholin-4-ylethoxy)phenyl]-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73259072
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

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethylphenyl)-7-(4-fluorophenyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The IUPAC name of 6-(3,4-dimethylphenyl)-7-(4-fluorophenyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (CID 73265869) is 6-(3,4-dimethylphenyl)-7-(4-fluorophenyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.
What is the SMILES notation for 6-(3,4-dimethylphenyl)-7-(4-fluorophenyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The canonical SMILES for 6-(3,4-dimethylphenyl)-7-(4-fluorophenyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is Cc1ccc(-n2c(-c3ccc(F)cc3)c[n+]3c2N=C2C3C(=O)N(C)C(=O)N2C)cc1C.
What is the InChIKey of 6-(3,4-dimethylphenyl)-7-(4-fluorophenyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The InChIKey is VXVNFYMNCGLUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN5O2/c1-13-5-10-17(11-14(13)2)29-18(15-6-8-16(24)9-7-15)12-28-19-20(25-22(28)29)26(3)23(31)27(4)21(19)30/h5-12,19H,1-4H3/q+1.
What are the key properties of 6-(3,4-dimethylphenyl)-7-(4-fluorophenyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
6-(3,4-dimethylphenyl)-7-(4-fluorophenyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione has a molecular weight of 418.45 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethylphenyl)-7-(4-fluorophenyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is sourced from PubChem (CID 73265869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).