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

C21H15BrN6O4 — CID 4061341

IUPAC6-(4-bromophenyl)-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)c2c(nc3n(-c4ccc(Br)cc4)c(-c4cccc([N+](=O)[O-])c4)cn23)n(C)c1=O
InChIInChI=1S/C21H15BrN6O4/c1-24-18-17(19(29)25(2)21(24)30)26-11-16(12-4-3-5-15(10-12)28(31)32)27(20(26)23-18)14-8-6-13(22)7-9-14/h3-11H,1-2H3
InChIKeyORBVTNIDEBJXCI-UHFFFAOYSA-N
MW495.29 g/mol
LogP3.01
Rot. Bonds3

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

6-(4-bromophenyl)-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione (PubChem CID 4061341) has the molecular formula C21H15BrN6O4 and a molecular weight of 495.29 g/mol. Its IUPAC name is 6-(4-bromophenyl)-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(4-bromophenyl)-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione
PubChem CID4061341
Molecular FormulaC21H15BrN6O4
Molecular Weight495.29 g/mol
Exact Mass494.03
IUPAC Name6-(4-bromophenyl)-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)c2c(nc3n(-c4ccc(Br)cc4)c(-c4cccc([N+](=O)[O-])c4)cn23)n(C)c1=O
InChIInChI=1S/C21H15BrN6O4/c1-24-18-17(19(29)25(2)21(24)30)26-11-16(12-4-3-5-15(10-12)28(31)32)27(20(26)23-18)14-8-6-13(22)7-9-14/h3-11H,1-2H3
InChIKeyORBVTNIDEBJXCI-UHFFFAOYSA-N
XLogP3.01
TPSA109.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.29
LogP ≤ 53.01
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-(4-bromophenyl)-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(4-bromophenyl)-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione (CID 4061341) is 6-(4-bromophenyl)-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(4-bromophenyl)-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(4-bromophenyl)-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione is Cn1c(=O)c2c(nc3n(-c4ccc(Br)cc4)c(-c4cccc([N+](=O)[O-])c4)cn23)n(C)c1=O.
What is the InChIKey of 6-(4-bromophenyl)-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione?
The InChIKey is ORBVTNIDEBJXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN6O4/c1-24-18-17(19(29)25(2)21(24)30)26-11-16(12-4-3-5-15(10-12)28(31)32)27(20(26)23-18)14-8-6-13(22)7-9-14/h3-11H,1-2H3.
What are the key properties of 6-(4-bromophenyl)-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione?
6-(4-bromophenyl)-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione has a molecular weight of 495.29 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 4061341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).