2-[(E)-but-2-enyl]-4,7,8-trimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione

C22H25N5O2 — CID 41418193

IUPAC2-[(E)-but-2-enyl]-4,7,8-trimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione
SMILESC/C=C/Cn1c(=O)c2c(nc3n([C@@H](C)c4ccccc4)c(C)c(C)n23)n(C)c1=O
InChIInChI=1S/C22H25N5O2/c1-6-7-13-25-20(28)18-19(24(5)22(25)29)23-21-26(14(2)15(3)27(18)21)16(4)17-11-9-8-10-12-17/h6-12,16H,13H2,1-5H3/b7-6+/t16-/m0/s1
InChIKeyFAIZPIQCIPVRPW-MOEXGYKKSA-N
MW391.48 g/mol
LogP2.95
Rot. Bonds4

About 2-[(E)-but-2-enyl]-4,7,8-trimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione

2-[(E)-but-2-enyl]-4,7,8-trimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione (PubChem CID 41418193) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 2-[(E)-but-2-enyl]-4,7,8-trimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2-[(E)-but-2-enyl]-4,7,8-trimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione
PubChem CID41418193
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name2-[(E)-but-2-enyl]-4,7,8-trimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione
SMILESC/C=C/Cn1c(=O)c2c(nc3n([C@@H](C)c4ccccc4)c(C)c(C)n23)n(C)c1=O
InChIInChI=1S/C22H25N5O2/c1-6-7-13-25-20(28)18-19(24(5)22(25)29)23-21-26(14(2)15(3)27(18)21)16(4)17-11-9-8-10-12-17/h6-12,16H,13H2,1-5H3/b7-6+/t16-/m0/s1
InChIKeyFAIZPIQCIPVRPW-MOEXGYKKSA-N
XLogP2.95
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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
methyl 2-[4,7,8-trimethyl-1,3-dioxo-6-(1-phenylethyl)purino[7,8-a]imidazol-2-yl]acetate
CID 16610379
6-[(E)-but-2-enyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione
CID 7585818
4,7,8-trimethyl-6-(2-methylpropyl)-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazole-1,3-dione
CID 16626487
2-[(Z)-but-2-enyl]-6-(4-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 97353704
4,7,8-trimethyl-6-phenyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 16613910
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
ethyl 2-[4,7,8-trimethyl-1,3-dioxo-2-(3-phenylprop-2-enyl)purino[7,8-a]imidazol-6-yl]acetate
CID 71961845
4,7,8-trimethyl-2,6-bis(prop-2-enyl)purino[7,8-a]imidazole-1,3-dione
CID 3163114
2-benzyl-4,7,8-trimethyl-6-propylpurino[7,8-a]imidazole-1,3-dione
CID 6492681

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-but-2-enyl]-4,7,8-trimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2-[(E)-but-2-enyl]-4,7,8-trimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione (CID 41418193) is 2-[(E)-but-2-enyl]-4,7,8-trimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2-[(E)-but-2-enyl]-4,7,8-trimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2-[(E)-but-2-enyl]-4,7,8-trimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione is C/C=C/Cn1c(=O)c2c(nc3n([C@@H](C)c4ccccc4)c(C)c(C)n23)n(C)c1=O.
What is the InChIKey of 2-[(E)-but-2-enyl]-4,7,8-trimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione?
The InChIKey is FAIZPIQCIPVRPW-MOEXGYKKSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-6-7-13-25-20(28)18-19(24(5)22(25)29)23-21-26(14(2)15(3)27(18)21)16(4)17-11-9-8-10-12-17/h6-12,16H,13H2,1-5H3/b7-6+/t16-/m0/s1.
What are the key properties of 2-[(E)-but-2-enyl]-4,7,8-trimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione?
2-[(E)-but-2-enyl]-4,7,8-trimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione has a molecular weight of 391.48 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-2-enyl]-4,7,8-trimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 41418193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).