4,7-dimethyl-2-(2-methylpropyl)-6-[(1R)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione

C21H25N5O2 — CID 41418053

IUPAC4,7-dimethyl-2-(2-methylpropyl)-6-[(1R)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione
SMILESCc1cn2c3c(=O)n(CC(C)C)c(=O)n(C)c3nc2n1[C@H](C)c1ccccc1
InChIInChI=1S/C21H25N5O2/c1-13(2)11-25-19(27)17-18(23(5)21(25)28)22-20-24(17)12-14(3)26(20)15(4)16-9-7-6-8-10-16/h6-10,12-13,15H,11H2,1-5H3/t15-/m1/s1
InChIKeyIMNDSDYIXJBWSZ-OAHLLOKOSA-N
MW379.46 g/mol
LogP2.72
Rot. Bonds4

About 4,7-dimethyl-2-(2-methylpropyl)-6-[(1R)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione

4,7-dimethyl-2-(2-methylpropyl)-6-[(1R)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione (PubChem CID 41418053) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 4,7-dimethyl-2-(2-methylpropyl)-6-[(1R)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name4,7-dimethyl-2-(2-methylpropyl)-6-[(1R)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione
PubChem CID41418053
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name4,7-dimethyl-2-(2-methylpropyl)-6-[(1R)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione
SMILESCc1cn2c3c(=O)n(CC(C)C)c(=O)n(C)c3nc2n1[C@H](C)c1ccccc1
InChIInChI=1S/C21H25N5O2/c1-13(2)11-25-19(27)17-18(23(5)21(25)28)22-20-24(17)12-14(3)26(20)15(4)16-9-7-6-8-10-16/h6-10,12-13,15H,11H2,1-5H3/t15-/m1/s1
InChIKeyIMNDSDYIXJBWSZ-OAHLLOKOSA-N
XLogP2.72
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 ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4,7-dimethyl-2-(2-methylpropyl)-6-[(1R)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione with MolForge

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Related Compounds

2-[(2-fluorophenyl)methyl]-4,7-dimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione
CID 41365975
4,7-dimethyl-2-[(3-methylphenyl)methyl]-6-(1-phenylethyl)purino[7,8-a]imidazole-1,3-dione
CID 16811915
2-benzyl-6-[(2S)-butan-2-yl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 40815482
4,7-dimethyl-2-[(2-methylphenyl)methyl]-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione
CID 6484869
6-[(2R)-butan-2-yl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 41418104
6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-2-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione
CID 4899896
6-cyclohexyl-4,7-dimethyl-2-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione
CID 4885633
4,7,8-trimethyl-6-(1-phenylethyl)-2-propylpurino[7,8-a]imidazole-1,3-dione
CID 16614361
2-benzyl-4,7,8-trimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione
CID 41366081
6-butan-2-yl-2-butyl-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16805011
2-benzyl-6-(2-chloroethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16610251
2,4-dimethyl-7-(4-nitrophenyl)-6-[(1R)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione
CID 40908004

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-2-(2-methylpropyl)-6-[(1R)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 4,7-dimethyl-2-(2-methylpropyl)-6-[(1R)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione (CID 41418053) is 4,7-dimethyl-2-(2-methylpropyl)-6-[(1R)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 4,7-dimethyl-2-(2-methylpropyl)-6-[(1R)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 4,7-dimethyl-2-(2-methylpropyl)-6-[(1R)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione is Cc1cn2c3c(=O)n(CC(C)C)c(=O)n(C)c3nc2n1[C@H](C)c1ccccc1.
What is the InChIKey of 4,7-dimethyl-2-(2-methylpropyl)-6-[(1R)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione?
The InChIKey is IMNDSDYIXJBWSZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-13(2)11-25-19(27)17-18(23(5)21(25)28)22-20-24(17)12-14(3)26(20)15(4)16-9-7-6-8-10-16/h6-10,12-13,15H,11H2,1-5H3/t15-/m1/s1.
What are the key properties of 4,7-dimethyl-2-(2-methylpropyl)-6-[(1R)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione?
4,7-dimethyl-2-(2-methylpropyl)-6-[(1R)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione has a molecular weight of 379.46 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-2-(2-methylpropyl)-6-[(1R)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 41418053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).