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

C22H18N6O4 — CID 3672259

IUPAC2,4-dimethyl-6-(2-methylphenyl)-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione
SMILESCc1ccccc1-n1c(-c2cccc([N+](=O)[O-])c2)cn2c3c(=O)n(C)c(=O)n(C)c3nc12
InChIInChI=1S/C22H18N6O4/c1-13-7-4-5-10-16(13)27-17(14-8-6-9-15(11-14)28(31)32)12-26-18-19(23-21(26)27)24(2)22(30)25(3)20(18)29/h4-12H,1-3H3
InChIKeyFUFOGQOCIOAGTO-UHFFFAOYSA-N
MW430.42 g/mol
LogP2.56
Rot. Bonds3

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

2,4-dimethyl-6-(2-methylphenyl)-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione (PubChem CID 3672259) has the molecular formula C22H18N6O4 and a molecular weight of 430.42 g/mol. Its IUPAC name is 2,4-dimethyl-6-(2-methylphenyl)-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2,4-dimethyl-6-(2-methylphenyl)-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione
PubChem CID3672259
Molecular FormulaC22H18N6O4
Molecular Weight430.42 g/mol
Exact Mass430.14
IUPAC Name2,4-dimethyl-6-(2-methylphenyl)-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione
SMILESCc1ccccc1-n1c(-c2cccc([N+](=O)[O-])c2)cn2c3c(=O)n(C)c(=O)n(C)c3nc12
InChIInChI=1S/C22H18N6O4/c1-13-7-4-5-10-16(13)27-17(14-8-6-9-15(11-14)28(31)32)12-26-18-19(23-21(26)27)24(2)22(30)25(3)20(18)29/h4-12H,1-3H3
InChIKeyFUFOGQOCIOAGTO-UHFFFAOYSA-N
XLogP2.56
TPSA109.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 52.56
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 2,4-dimethyl-6-(2-methylphenyl)-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2,4-dimethyl-6-(2-methylphenyl)-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione (CID 3672259) is 2,4-dimethyl-6-(2-methylphenyl)-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2,4-dimethyl-6-(2-methylphenyl)-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2,4-dimethyl-6-(2-methylphenyl)-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione is Cc1ccccc1-n1c(-c2cccc([N+](=O)[O-])c2)cn2c3c(=O)n(C)c(=O)n(C)c3nc12.
What is the InChIKey of 2,4-dimethyl-6-(2-methylphenyl)-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione?
The InChIKey is FUFOGQOCIOAGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O4/c1-13-7-4-5-10-16(13)27-17(14-8-6-9-15(11-14)28(31)32)12-26-18-19(23-21(26)27)24(2)22(30)25(3)20(18)29/h4-12H,1-3H3.
What are the key properties of 2,4-dimethyl-6-(2-methylphenyl)-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione?
2,4-dimethyl-6-(2-methylphenyl)-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione has a molecular weight of 430.42 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-(2-methylphenyl)-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 3672259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).