4,7,8-trimethyl-2-[(4-methylphenyl)methyl]-6H-purino[7,8-a]imidazole-1,3-dione

C18H19N5O2 — CID 16614626

IUPAC4,7,8-trimethyl-2-[(4-methylphenyl)methyl]-6H-purino[7,8-a]imidazole-1,3-dione
SMILESCc1ccc(Cn2c(=O)c3c(nc4[nH]c(C)c(C)n43)n(C)c2=O)cc1
InChIInChI=1S/C18H19N5O2/c1-10-5-7-13(8-6-10)9-22-16(24)14-15(21(4)18(22)25)20-17-19-11(2)12(3)23(14)17/h5-8H,9H2,1-4H3,(H,19,20)
InChIKeyONVXPOQPYLUNRB-UHFFFAOYSA-N
MW337.38 g/mol
LogP1.65
Rot. Bonds2

About 4,7,8-trimethyl-2-[(4-methylphenyl)methyl]-6H-purino[7,8-a]imidazole-1,3-dione

4,7,8-trimethyl-2-[(4-methylphenyl)methyl]-6H-purino[7,8-a]imidazole-1,3-dione (PubChem CID 16614626) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is 4,7,8-trimethyl-2-[(4-methylphenyl)methyl]-6H-purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name4,7,8-trimethyl-2-[(4-methylphenyl)methyl]-6H-purino[7,8-a]imidazole-1,3-dione
PubChem CID16614626
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name4,7,8-trimethyl-2-[(4-methylphenyl)methyl]-6H-purino[7,8-a]imidazole-1,3-dione
SMILESCc1ccc(Cn2c(=O)c3c(nc4[nH]c(C)c(C)n43)n(C)c2=O)cc1
InChIInChI=1S/C18H19N5O2/c1-10-5-7-13(8-6-10)9-22-16(24)14-15(21(4)18(22)25)20-17-19-11(2)12(3)23(14)17/h5-8H,9H2,1-4H3,(H,19,20)
InChIKeyONVXPOQPYLUNRB-UHFFFAOYSA-N
XLogP1.65
TPSA77.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-chlorophenyl)methyl]-4,7,8-trimethyl-6H-purino[7,8-a]imidazole-1,3-dione
CID 16812021
4,7,8-trimethyl-2,6-bis[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 16623568
6-butyl-4,7,8-trimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 7520710
6-(2-aminophenyl)-4,7,8-trimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 16626477
3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-(propylamino)purine-2,6-dione
CID 18593301
6-ethyl-4,7-dimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 16810087
6-[2-(dimethylamino)ethyl]-2-[(4-fluorophenyl)methyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 18524908
2-[(4-fluorophenyl)methyl]-4,7,8-trimethyl-6-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione
CID 16626136
3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-morpholin-4-ylpurine-2,6-dione
CID 16805193
2-[(4-bromophenyl)methyl]-4,7,8-trimethylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 4893378
2-[(2,5-dimethylphenyl)methyl]-4,6,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione
CID 6492708
2-benzyl-4,7,8-trimethylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 4897717

Frequently Asked Questions

What is the IUPAC name of 4,7,8-trimethyl-2-[(4-methylphenyl)methyl]-6H-purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 4,7,8-trimethyl-2-[(4-methylphenyl)methyl]-6H-purino[7,8-a]imidazole-1,3-dione (CID 16614626) is 4,7,8-trimethyl-2-[(4-methylphenyl)methyl]-6H-purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 4,7,8-trimethyl-2-[(4-methylphenyl)methyl]-6H-purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 4,7,8-trimethyl-2-[(4-methylphenyl)methyl]-6H-purino[7,8-a]imidazole-1,3-dione is Cc1ccc(Cn2c(=O)c3c(nc4[nH]c(C)c(C)n43)n(C)c2=O)cc1.
What is the InChIKey of 4,7,8-trimethyl-2-[(4-methylphenyl)methyl]-6H-purino[7,8-a]imidazole-1,3-dione?
The InChIKey is ONVXPOQPYLUNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-10-5-7-13(8-6-10)9-22-16(24)14-15(21(4)18(22)25)20-17-19-11(2)12(3)23(14)17/h5-8H,9H2,1-4H3,(H,19,20).
What are the key properties of 4,7,8-trimethyl-2-[(4-methylphenyl)methyl]-6H-purino[7,8-a]imidazole-1,3-dione?
4,7,8-trimethyl-2-[(4-methylphenyl)methyl]-6H-purino[7,8-a]imidazole-1,3-dione has a molecular weight of 337.38 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,8-trimethyl-2-[(4-methylphenyl)methyl]-6H-purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16614626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).