6-(4-ethoxyphenyl)-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione

C23H20N6O5 — CID 3438364

IUPAC6-(4-ethoxyphenyl)-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione
SMILESCCOc1ccc(-n2c(-c3cccc([N+](=O)[O-])c3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1
InChIInChI=1S/C23H20N6O5/c1-4-34-17-10-8-15(9-11-17)28-18(14-6-5-7-16(12-14)29(32)33)13-27-19-20(24-22(27)28)25(2)23(31)26(3)21(19)30/h5-13H,4H2,1-3H3
InChIKeyQPTOHXLYGIZSGC-UHFFFAOYSA-N
MW460.45 g/mol
LogP2.65
Rot. Bonds5

About 6-(4-ethoxyphenyl)-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione

6-(4-ethoxyphenyl)-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione (PubChem CID 3438364) has the molecular formula C23H20N6O5 and a molecular weight of 460.45 g/mol. Its IUPAC name is 6-(4-ethoxyphenyl)-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(4-ethoxyphenyl)-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione
PubChem CID3438364
Molecular FormulaC23H20N6O5
Molecular Weight460.45 g/mol
Exact Mass460.15
IUPAC Name6-(4-ethoxyphenyl)-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione
SMILESCCOc1ccc(-n2c(-c3cccc([N+](=O)[O-])c3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1
InChIInChI=1S/C23H20N6O5/c1-4-34-17-10-8-15(9-11-17)28-18(14-6-5-7-16(12-14)29(32)33)13-27-19-20(24-22(27)28)25(2)23(31)26(3)21(19)30/h5-13H,4H2,1-3H3
InChIKeyQPTOHXLYGIZSGC-UHFFFAOYSA-N
XLogP2.65
TPSA118.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(4-bromophenyl)-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione
CID 4061341
6-[4-(dimethylamino)phenyl]-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione
CID 3730617
7-(4-ethoxyphenyl)-6-(4-fluorophenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3594037
2,4-dimethyl-6-(2-methylphenyl)-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione
CID 3672259
2,4-dimethyl-7-(3-nitrophenyl)-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione
CID 3926511
2,4-dimethyl-6-(4-octoxyphenyl)-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 3768877
7-(3-methoxyphenyl)-2,4-dimethyl-6-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione
CID 1043797
6-(4-ethoxyphenyl)-7-(4-heptylphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16762588
6-(4-ethoxyphenyl)-4-methyl-2-[(2S)-3-oxobutan-2-yl]-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 41183580
ethyl 4-(2,4-dimethyl-1,3-dioxo-7-phenylpurino[7,8-a]imidazol-6-yl)benzoate
CID 34638597
7-(4-fluorophenyl)-6-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 1045154
7-(furan-2-yl)-6-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16761666

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxyphenyl)-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(4-ethoxyphenyl)-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione (CID 3438364) is 6-(4-ethoxyphenyl)-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(4-ethoxyphenyl)-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(4-ethoxyphenyl)-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione is CCOc1ccc(-n2c(-c3cccc([N+](=O)[O-])c3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1.
What is the InChIKey of 6-(4-ethoxyphenyl)-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione?
The InChIKey is QPTOHXLYGIZSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O5/c1-4-34-17-10-8-15(9-11-17)28-18(14-6-5-7-16(12-14)29(32)33)13-27-19-20(24-22(27)28)25(2)23(31)26(3)21(19)30/h5-13H,4H2,1-3H3.
What are the key properties of 6-(4-ethoxyphenyl)-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione?
6-(4-ethoxyphenyl)-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione has a molecular weight of 460.45 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxyphenyl)-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 3438364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).