6-[(2R)-butan-2-yl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione

C21H25N5O2 — CID 41418104

IUPAC6-[(2R)-butan-2-yl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
SMILESCC[C@@H](C)n1c(C)cn2c3c(=O)n(Cc4ccccc4C)c(=O)n(C)c3nc12
InChIInChI=1S/C21H25N5O2/c1-6-14(3)26-15(4)11-24-17-18(22-20(24)26)23(5)21(28)25(19(17)27)12-16-10-8-7-9-13(16)2/h7-11,14H,6,12H2,1-5H3/t14-/m1/s1
InChIKeyKKPAJNLQUJHJRK-CQSZACIVSA-N
MW379.46 g/mol
LogP2.79
Rot. Bonds4

About 6-[(2R)-butan-2-yl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione

6-[(2R)-butan-2-yl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione (PubChem CID 41418104) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 6-[(2R)-butan-2-yl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-[(2R)-butan-2-yl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
PubChem CID41418104
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name6-[(2R)-butan-2-yl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
SMILESCC[C@@H](C)n1c(C)cn2c3c(=O)n(Cc4ccccc4C)c(=O)n(C)c3nc12
InChIInChI=1S/C21H25N5O2/c1-6-14(3)26-15(4)11-24-17-18(22-20(24)26)23(5)21(28)25(19(17)27)12-16-10-8-7-9-13(16)2/h7-11,14H,6,12H2,1-5H3/t14-/m1/s1
InChIKeyKKPAJNLQUJHJRK-CQSZACIVSA-N
XLogP2.79
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-[(2R)-butan-2-yl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione with MolForge

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Related Compounds

4,7-dimethyl-2-[(2-methylphenyl)methyl]-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione
CID 6484869
2-benzyl-6-[(2S)-butan-2-yl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 40815482
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
6-[2-(dimethylamino)ethyl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 16615230
2-[(2-fluorophenyl)methyl]-4,7-dimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione
CID 41365975
ethyl 2-[4,7-dimethyl-2-[(2-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]acetate
CID 16619040
6-[3-(dimethylamino)propyl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 16616131
4-[4,7-dimethyl-2-[(2-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide
CID 16623928
4,7-dimethyl-2-(2-methylpropyl)-6-[(1R)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione
CID 41418053
6-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 41366125

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-butan-2-yl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-[(2R)-butan-2-yl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione (CID 41418104) is 6-[(2R)-butan-2-yl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-[(2R)-butan-2-yl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-[(2R)-butan-2-yl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione is CC[C@@H](C)n1c(C)cn2c3c(=O)n(Cc4ccccc4C)c(=O)n(C)c3nc12.
What is the InChIKey of 6-[(2R)-butan-2-yl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione?
The InChIKey is KKPAJNLQUJHJRK-CQSZACIVSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-6-14(3)26-15(4)11-24-17-18(22-20(24)26)23(5)21(28)25(19(17)27)12-16-10-8-7-9-13(16)2/h7-11,14H,6,12H2,1-5H3/t14-/m1/s1.
What are the key properties of 6-[(2R)-butan-2-yl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione?
6-[(2R)-butan-2-yl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione has a molecular weight of 379.46 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-butan-2-yl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 41418104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).