6-(2-aminophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione

C15H14N6O2 — CID 4891461

IUPAC6-(2-aminophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1-c1ccccc1N
InChIInChI=1S/C15H14N6O2/c1-8-7-20-11-12(19(2)15(23)18-13(11)22)17-14(20)21(8)10-6-4-3-5-9(10)16/h3-7H,16H2,1-2H3,(H,18,22,23)
InChIKeyXZJRQMICJSDCKL-UHFFFAOYSA-N
MW310.32 g/mol
LogP0.56
Rot. Bonds1

About 6-(2-aminophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione

6-(2-aminophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 4891461) has the molecular formula C15H14N6O2 and a molecular weight of 310.32 g/mol. Its IUPAC name is 6-(2-aminophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(2-aminophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID4891461
Molecular FormulaC15H14N6O2
Molecular Weight310.32 g/mol
Exact Mass310.12
IUPAC Name6-(2-aminophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1-c1ccccc1N
InChIInChI=1S/C15H14N6O2/c1-8-7-20-11-12(19(2)15(23)18-13(11)22)17-14(20)21(8)10-6-4-3-5-9(10)16/h3-7H,16H2,1-2H3,(H,18,22,23)
InChIKeyXZJRQMICJSDCKL-UHFFFAOYSA-N
XLogP0.56
TPSA103.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(2-hydroxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4886508
4,7-dimethyl-6-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione
CID 4886803
6-(5-chloro-2-methoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4971517
6-[(2-chlorophenyl)methyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4895297
6-(5-chloro-2-methylphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16623828
6-(2-hydroxyphenyl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 3162669
6-(2-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 4859535
6-(3-chlorophenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 4894417
6-(4-chlorophenyl)-7-(4-fluorophenyl)-4-methylpurino[7,8-a]imidazole-1,3-dione
CID 16812064
6-[2-(4-ethylpiperazin-1-yl)ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16812228
6-(4-butylphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16623802
4,7-dimethyl-6-[3-(3-methylanilino)propyl]purino[7,8-a]imidazole-1,3-dione
CID 41334240

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(2-aminophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione (CID 4891461) is 6-(2-aminophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(2-aminophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(2-aminophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione is Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1-c1ccccc1N.
What is the InChIKey of 6-(2-aminophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is XZJRQMICJSDCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O2/c1-8-7-20-11-12(19(2)15(23)18-13(11)22)17-14(20)21(8)10-6-4-3-5-9(10)16/h3-7H,16H2,1-2H3,(H,18,22,23).
What are the key properties of 6-(2-aminophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
6-(2-aminophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 310.32 g/mol, XLogP of 0.56, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 4891461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).