6-(2,5-dimethylphenyl)-2,4-dimethyl-7-(4-nitrophenyl)purino[7,8-a]imidazole-1,3-dione

C23H20N6O4 — CID 1423481

IUPAC6-(2,5-dimethylphenyl)-2,4-dimethyl-7-(4-nitrophenyl)purino[7,8-a]imidazole-1,3-dione
SMILESCc1ccc(C)c(-n2c(-c3ccc([N+](=O)[O-])cc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)c1
InChIInChI=1S/C23H20N6O4/c1-13-5-6-14(2)17(11-13)28-18(15-7-9-16(10-8-15)29(32)33)12-27-19-20(24-22(27)28)25(3)23(31)26(4)21(19)30/h5-12H,1-4H3
InChIKeyGVGCGLLOZXIRKB-UHFFFAOYSA-N
MW444.45 g/mol
LogP2.87
Rot. Bonds3

About 6-(2,5-dimethylphenyl)-2,4-dimethyl-7-(4-nitrophenyl)purino[7,8-a]imidazole-1,3-dione

6-(2,5-dimethylphenyl)-2,4-dimethyl-7-(4-nitrophenyl)purino[7,8-a]imidazole-1,3-dione (PubChem CID 1423481) has the molecular formula C23H20N6O4 and a molecular weight of 444.45 g/mol. Its IUPAC name is 6-(2,5-dimethylphenyl)-2,4-dimethyl-7-(4-nitrophenyl)purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(2,5-dimethylphenyl)-2,4-dimethyl-7-(4-nitrophenyl)purino[7,8-a]imidazole-1,3-dione
PubChem CID1423481
Molecular FormulaC23H20N6O4
Molecular Weight444.45 g/mol
Exact Mass444.15
IUPAC Name6-(2,5-dimethylphenyl)-2,4-dimethyl-7-(4-nitrophenyl)purino[7,8-a]imidazole-1,3-dione
SMILESCc1ccc(C)c(-n2c(-c3ccc([N+](=O)[O-])cc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)c1
InChIInChI=1S/C23H20N6O4/c1-13-5-6-14(2)17(11-13)28-18(15-7-9-16(10-8-15)29(32)33)12-27-19-20(24-22(27)28)25(3)23(31)26(4)21(19)30/h5-12H,1-4H3
InChIKeyGVGCGLLOZXIRKB-UHFFFAOYSA-N
XLogP2.87
TPSA109.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dimethylphenyl)-2,4-dimethyl-7-(4-nitrophenyl)purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(2,5-dimethylphenyl)-2,4-dimethyl-7-(4-nitrophenyl)purino[7,8-a]imidazole-1,3-dione (CID 1423481) is 6-(2,5-dimethylphenyl)-2,4-dimethyl-7-(4-nitrophenyl)purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(2,5-dimethylphenyl)-2,4-dimethyl-7-(4-nitrophenyl)purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(2,5-dimethylphenyl)-2,4-dimethyl-7-(4-nitrophenyl)purino[7,8-a]imidazole-1,3-dione is Cc1ccc(C)c(-n2c(-c3ccc([N+](=O)[O-])cc3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)c1.
What is the InChIKey of 6-(2,5-dimethylphenyl)-2,4-dimethyl-7-(4-nitrophenyl)purino[7,8-a]imidazole-1,3-dione?
The InChIKey is GVGCGLLOZXIRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O4/c1-13-5-6-14(2)17(11-13)28-18(15-7-9-16(10-8-15)29(32)33)12-27-19-20(24-22(27)28)25(3)23(31)26(4)21(19)30/h5-12H,1-4H3.
What are the key properties of 6-(2,5-dimethylphenyl)-2,4-dimethyl-7-(4-nitrophenyl)purino[7,8-a]imidazole-1,3-dione?
6-(2,5-dimethylphenyl)-2,4-dimethyl-7-(4-nitrophenyl)purino[7,8-a]imidazole-1,3-dione has a molecular weight of 444.45 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dimethylphenyl)-2,4-dimethyl-7-(4-nitrophenyl)purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 1423481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).