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

C24H24N5O3+ — CID 78374518

IUPAC7-(4-ethylphenyl)-6-(4-methoxyphenyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESCCc1ccc(-c2c[n+]3c(n2-c2ccc(OC)cc2)N=C2C3C(=O)N(C)C(=O)N2C)cc1
InChIInChI=1S/C24H24N5O3/c1-5-15-6-8-16(9-7-15)19-14-28-20-21(26(2)24(31)27(3)22(20)30)25-23(28)29(19)17-10-12-18(32-4)13-11-17/h6-14,20H,5H2,1-4H3/q+1
InChIKeyVXFRMKJIZLOSAZ-UHFFFAOYSA-N
MW430.49 g/mol
LogP3.11
Rot. Bonds4

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

7-(4-ethylphenyl)-6-(4-methoxyphenyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (PubChem CID 78374518) has the molecular formula C24H24N5O3+ and a molecular weight of 430.49 g/mol. Its IUPAC name is 7-(4-ethylphenyl)-6-(4-methoxyphenyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.

Molecular Properties

Compound Name7-(4-ethylphenyl)-6-(4-methoxyphenyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
PubChem CID78374518
Molecular FormulaC24H24N5O3+
Molecular Weight430.49 g/mol
Exact Mass430.19
IUPAC Name7-(4-ethylphenyl)-6-(4-methoxyphenyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
SMILESCCc1ccc(-c2c[n+]3c(n2-c2ccc(OC)cc2)N=C2C3C(=O)N(C)C(=O)N2C)cc1
InChIInChI=1S/C24H24N5O3/c1-5-15-6-8-16(9-7-15)19-14-28-20-21(26(2)24(31)27(3)22(20)30)25-23(28)29(19)17-10-12-18(32-4)13-11-17/h6-14,20H,5H2,1-4H3/q+1
InChIKeyVXFRMKJIZLOSAZ-UHFFFAOYSA-N
XLogP3.11
TPSA71.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-(4-ethylphenyl)-6-(4-methoxyphenyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(3,4-dimethylphenyl)-7-(4-fluorophenyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73265869
6-(3,5-dimethylphenyl)-7-(4-fluorophenyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73328806
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-butyl-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 85441007
6-[(4-fluorophenyl)methyl]-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78305622
6-(3-fluorophenyl)-2,4,7-trimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78488243
ethyl 4-[4,7-dimethyl-1,3-dioxo-2-(2-oxopropyl)-9aH-purino[7,8-a]imidazol-9-ium-6-yl]benzoate
CID 78370450
8-[(4-methoxyphenyl)methylamino]-1,3-dimethyl-7-[(2-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 78439850
2,4,7-trimethyl-6-[2-(4-methylanilino)ethyl]-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 73394723
7-benzyl-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74738460
ethyl 4-(2,4,7,8-tetramethyl-1,3-dioxo-9aH-purino[7,8-a]imidazol-9-ium-6-yl)benzoate
CID 73281029
7-(2-methoxyethyl)-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78203388

Frequently Asked Questions

What is the IUPAC name of 7-(4-ethylphenyl)-6-(4-methoxyphenyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The IUPAC name of 7-(4-ethylphenyl)-6-(4-methoxyphenyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione (CID 78374518) is 7-(4-ethylphenyl)-6-(4-methoxyphenyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione.
What is the SMILES notation for 7-(4-ethylphenyl)-6-(4-methoxyphenyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The canonical SMILES for 7-(4-ethylphenyl)-6-(4-methoxyphenyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is CCc1ccc(-c2c[n+]3c(n2-c2ccc(OC)cc2)N=C2C3C(=O)N(C)C(=O)N2C)cc1.
What is the InChIKey of 7-(4-ethylphenyl)-6-(4-methoxyphenyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
The InChIKey is VXFRMKJIZLOSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N5O3/c1-5-15-6-8-16(9-7-15)19-14-28-20-21(26(2)24(31)27(3)22(20)30)25-23(28)29(19)17-10-12-18(32-4)13-11-17/h6-14,20H,5H2,1-4H3/q+1.
What are the key properties of 7-(4-ethylphenyl)-6-(4-methoxyphenyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione?
7-(4-ethylphenyl)-6-(4-methoxyphenyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione has a molecular weight of 430.49 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-ethylphenyl)-6-(4-methoxyphenyl)-2,4-dimethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione is sourced from PubChem (CID 78374518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).