2-benzyl-6-[(2S)-butan-2-yl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione

C20H23N5O2 — CID 40815482

IUPAC2-benzyl-6-[(2S)-butan-2-yl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCC[C@H](C)n1c(C)cn2c3c(=O)n(Cc4ccccc4)c(=O)n(C)c3nc12
InChIInChI=1S/C20H23N5O2/c1-5-13(2)25-14(3)11-23-16-17(21-19(23)25)22(4)20(27)24(18(16)26)12-15-9-7-6-8-10-15/h6-11,13H,5,12H2,1-4H3/t13-/m0/s1
InChIKeyUFILWUZEROAZIQ-ZDUSSCGKSA-N
MW365.44 g/mol
LogP2.48
Rot. Bonds4

About 2-benzyl-6-[(2S)-butan-2-yl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione

2-benzyl-6-[(2S)-butan-2-yl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 40815482) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 2-benzyl-6-[(2S)-butan-2-yl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2-benzyl-6-[(2S)-butan-2-yl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID40815482
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name2-benzyl-6-[(2S)-butan-2-yl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCC[C@H](C)n1c(C)cn2c3c(=O)n(Cc4ccccc4)c(=O)n(C)c3nc12
InChIInChI=1S/C20H23N5O2/c1-5-13(2)25-14(3)11-23-16-17(21-19(23)25)22(4)20(27)24(18(16)26)12-15-9-7-6-8-10-15/h6-11,13H,5,12H2,1-4H3/t13-/m0/s1
InChIKeyUFILWUZEROAZIQ-ZDUSSCGKSA-N
XLogP2.48
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-benzyl-6-[(2S)-butan-2-yl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione with MolForge

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Related Compounds

6-[(2R)-butan-2-yl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 41418104
6-[(2S)-butan-2-yl]-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 92949327
6-butan-2-yl-2-butyl-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16805011
6-butan-2-yl-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 16616144
2-benzyl-6-(2-chloroethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16610251
4,7-dimethyl-2-[(3-methylphenyl)methyl]-6-(1-phenylethyl)purino[7,8-a]imidazole-1,3-dione
CID 16811915
4,7-dimethyl-2-[(2-methylphenyl)methyl]-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione
CID 6484869
6-benzyl-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 16615195
4,7-dimethyl-2-(2-methylpropyl)-6-[(1R)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione
CID 41418053
6-ethyl-4,7-dimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 16810087
4,6,7-trimethyl-2-[(3-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 16614248
2-[(2-fluorophenyl)methyl]-4,7-dimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione
CID 41365975

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-[(2S)-butan-2-yl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2-benzyl-6-[(2S)-butan-2-yl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione (CID 40815482) is 2-benzyl-6-[(2S)-butan-2-yl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2-benzyl-6-[(2S)-butan-2-yl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2-benzyl-6-[(2S)-butan-2-yl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione is CC[C@H](C)n1c(C)cn2c3c(=O)n(Cc4ccccc4)c(=O)n(C)c3nc12.
What is the InChIKey of 2-benzyl-6-[(2S)-butan-2-yl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is UFILWUZEROAZIQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-5-13(2)25-14(3)11-23-16-17(21-19(23)25)22(4)20(27)24(18(16)26)12-15-9-7-6-8-10-15/h6-11,13H,5,12H2,1-4H3/t13-/m0/s1.
What are the key properties of 2-benzyl-6-[(2S)-butan-2-yl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
2-benzyl-6-[(2S)-butan-2-yl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 365.44 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-[(2S)-butan-2-yl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 40815482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).