4,7,8-trimethyl-6-(1-phenylethyl)-2-propylpurino[7,8-a]imidazole-1,3-dione

C21H25N5O2 — CID 16614361

IUPAC4,7,8-trimethyl-6-(1-phenylethyl)-2-propylpurino[7,8-a]imidazole-1,3-dione
SMILESCCCn1c(=O)c2c(nc3n(C(C)c4ccccc4)c(C)c(C)n23)n(C)c1=O
InChIInChI=1S/C21H25N5O2/c1-6-12-24-19(27)17-18(23(5)21(24)28)22-20-25(13(2)14(3)26(17)20)15(4)16-10-8-7-9-11-16/h7-11,15H,6,12H2,1-5H3
InChIKeyAGKUUPKUCAQXFO-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.79
Rot. Bonds4

About 4,7,8-trimethyl-6-(1-phenylethyl)-2-propylpurino[7,8-a]imidazole-1,3-dione

4,7,8-trimethyl-6-(1-phenylethyl)-2-propylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 16614361) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 4,7,8-trimethyl-6-(1-phenylethyl)-2-propylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name4,7,8-trimethyl-6-(1-phenylethyl)-2-propylpurino[7,8-a]imidazole-1,3-dione
PubChem CID16614361
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name4,7,8-trimethyl-6-(1-phenylethyl)-2-propylpurino[7,8-a]imidazole-1,3-dione
SMILESCCCn1c(=O)c2c(nc3n(C(C)c4ccccc4)c(C)c(C)n23)n(C)c1=O
InChIInChI=1S/C21H25N5O2/c1-6-12-24-19(27)17-18(23(5)21(24)28)22-20-25(13(2)14(3)26(17)20)15(4)16-10-8-7-9-11-16/h7-11,15H,6,12H2,1-5H3
InChIKeyAGKUUPKUCAQXFO-UHFFFAOYSA-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

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Related Compounds

2-benzyl-4,7,8-trimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione
CID 41366081
2-[(E)-but-2-enyl]-4,7,8-trimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione
CID 41418193
methyl 2-[4,7,8-trimethyl-1,3-dioxo-6-(1-phenylethyl)purino[7,8-a]imidazol-2-yl]acetate
CID 16610379
2-benzyl-4,7,8-trimethyl-6-propylpurino[7,8-a]imidazole-1,3-dione
CID 6492681
4,7,8-trimethyl-6-(2-methylpropyl)-2-propylpurino[7,8-a]imidazole-1,3-dione
CID 16811953
6-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl]-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 41366125
6-butyl-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione
CID 7520700
6-(2-methoxyphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione
CID 16615630
2-(2-ethoxyethyl)-4,7,8-trimethyl-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione
CID 6463130
4,7-dimethyl-2-(2-methylpropyl)-6-[(1R)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione
CID 41418053
6-ethyl-4,7,8-trimethyl-2-[(2-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 3163148
6-(2,4-dimethylphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione
CID 7214040

Frequently Asked Questions

What is the IUPAC name of 4,7,8-trimethyl-6-(1-phenylethyl)-2-propylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 4,7,8-trimethyl-6-(1-phenylethyl)-2-propylpurino[7,8-a]imidazole-1,3-dione (CID 16614361) is 4,7,8-trimethyl-6-(1-phenylethyl)-2-propylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 4,7,8-trimethyl-6-(1-phenylethyl)-2-propylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 4,7,8-trimethyl-6-(1-phenylethyl)-2-propylpurino[7,8-a]imidazole-1,3-dione is CCCn1c(=O)c2c(nc3n(C(C)c4ccccc4)c(C)c(C)n23)n(C)c1=O.
What is the InChIKey of 4,7,8-trimethyl-6-(1-phenylethyl)-2-propylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is AGKUUPKUCAQXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-6-12-24-19(27)17-18(23(5)21(24)28)22-20-25(13(2)14(3)26(17)20)15(4)16-10-8-7-9-11-16/h7-11,15H,6,12H2,1-5H3.
What are the key properties of 4,7,8-trimethyl-6-(1-phenylethyl)-2-propylpurino[7,8-a]imidazole-1,3-dione?
4,7,8-trimethyl-6-(1-phenylethyl)-2-propylpurino[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 4,7,8-trimethyl-6-(1-phenylethyl)-2-propylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16614361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).