6-(2,4-dimethylphenyl)-4-methyl-2-(3-methylbutyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione

C21H27N5O2 — CID 16626110

IUPAC6-(2,4-dimethylphenyl)-4-methyl-2-(3-methylbutyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCc1ccc(N2CCn3c2nc2c3c(=O)n(CCC(C)C)c(=O)n2C)c(C)c1
InChIInChI=1S/C21H27N5O2/c1-13(2)8-9-26-19(27)17-18(23(5)21(26)28)22-20-24(10-11-25(17)20)16-7-6-14(3)12-15(16)4/h6-7,12-13H,8-11H2,1-5H3
InChIKeyWUDKWGATNGXSHA-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.71
Rot. Bonds4

About 6-(2,4-dimethylphenyl)-4-methyl-2-(3-methylbutyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione

6-(2,4-dimethylphenyl)-4-methyl-2-(3-methylbutyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 16626110) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 6-(2,4-dimethylphenyl)-4-methyl-2-(3-methylbutyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(2,4-dimethylphenyl)-4-methyl-2-(3-methylbutyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID16626110
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name6-(2,4-dimethylphenyl)-4-methyl-2-(3-methylbutyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCc1ccc(N2CCn3c2nc2c3c(=O)n(CCC(C)C)c(=O)n2C)c(C)c1
InChIInChI=1S/C21H27N5O2/c1-13(2)8-9-26-19(27)17-18(23(5)21(26)28)22-20-24(10-11-25(17)20)16-7-6-14(3)12-15(16)4/h6-7,12-13H,8-11H2,1-5H3
InChIKeyWUDKWGATNGXSHA-UHFFFAOYSA-N
XLogP2.71
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-(2,4-dimethylphenyl)-4-methyl-2-(2-phenylethyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 16626120
6-(2,5-dimethylphenyl)-4-methyl-2-(2-methylprop-2-enyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 16589942
2-benzyl-6-(2,5-dimethylphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 16812128
3-[(2-chlorophenyl)methyl]-9-(2,4-dimethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16620585
2-ethyl-4-methyl-6-(2-methylphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 4894620
3-[(3-chlorophenyl)methyl]-9-(2,4-dimethylphenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16812198
9-(3-chlorophenyl)-1-methyl-3-(3-methylbutyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16623990
9-(2-methoxy-5-methylphenyl)-1-methyl-3-(2-methylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7585977
6-(2-methoxy-5-methylphenyl)-4-methyl-2-(2-phenylethyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 16623606
6-(2,5-dimethylphenyl)-4-methyl-2-[(E)-3-phenylprop-2-enyl]-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 16626058
6-(2-methoxy-5-methylphenyl)-4-methyl-2-prop-2-enyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 6497164
4-methyl-2-(2-methylpropyl)-6-phenyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 3651929

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dimethylphenyl)-4-methyl-2-(3-methylbutyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(2,4-dimethylphenyl)-4-methyl-2-(3-methylbutyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione (CID 16626110) is 6-(2,4-dimethylphenyl)-4-methyl-2-(3-methylbutyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(2,4-dimethylphenyl)-4-methyl-2-(3-methylbutyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(2,4-dimethylphenyl)-4-methyl-2-(3-methylbutyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione is Cc1ccc(N2CCn3c2nc2c3c(=O)n(CCC(C)C)c(=O)n2C)c(C)c1.
What is the InChIKey of 6-(2,4-dimethylphenyl)-4-methyl-2-(3-methylbutyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is WUDKWGATNGXSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-13(2)8-9-26-19(27)17-18(23(5)21(26)28)22-20-24(10-11-25(17)20)16-7-6-14(3)12-15(16)4/h6-7,12-13H,8-11H2,1-5H3.
What are the key properties of 6-(2,4-dimethylphenyl)-4-methyl-2-(3-methylbutyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
6-(2,4-dimethylphenyl)-4-methyl-2-(3-methylbutyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 381.48 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dimethylphenyl)-4-methyl-2-(3-methylbutyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16626110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).