6-[(E)-but-2-enyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione

C15H19N5O2 — CID 7585818

IUPAC6-[(E)-but-2-enyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione
SMILESC/C=C/Cn1c(C)c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc12
InChIInChI=1S/C15H19N5O2/c1-6-7-8-19-9(2)10(3)20-11-12(16-14(19)20)17(4)15(22)18(5)13(11)21/h6-7H,8H2,1-5H3/b7-6+
InChIKeyRFQNDLQHPXFLJF-VOTSOKGWSA-N
MW301.35 g/mol
LogP0.88
Rot. Bonds2

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

6-[(E)-but-2-enyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 7585818) has the molecular formula C15H19N5O2 and a molecular weight of 301.35 g/mol. Its IUPAC name is 6-[(E)-but-2-enyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-[(E)-but-2-enyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID7585818
Molecular FormulaC15H19N5O2
Molecular Weight301.35 g/mol
Exact Mass301.15
IUPAC Name6-[(E)-but-2-enyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione
SMILESC/C=C/Cn1c(C)c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc12
InChIInChI=1S/C15H19N5O2/c1-6-7-8-19-9(2)10(3)20-11-12(16-14(19)20)17(4)15(22)18(5)13(11)21/h6-7H,8H2,1-5H3/b7-6+
InChIKeyRFQNDLQHPXFLJF-VOTSOKGWSA-N
XLogP0.88
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 50.88
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

6-(2-hydroxyethyl)-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione
CID 4912465
4,7,8-trimethyl-2,6-bis(prop-2-enyl)purino[7,8-a]imidazole-1,3-dione
CID 3163114
2-[(E)-but-2-enyl]-4,7,8-trimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione
CID 41418193
6-[2-(azepan-1-yl)ethyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione
CID 16812231
2-[(Z)-but-2-enyl]-6-(4-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 97353704
ethyl 2-(2,4,7,8-tetramethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl)acetate
CID 6485010
6-[2-(2-hydroxyethoxy)ethyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione
CID 3162673
4,7,8-trimethyl-2,6-bis(3-methylbutyl)purino[7,8-a]imidazole-1,3-dione
CID 7214203
6-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione
CID 40790174
4,7,8-trimethyl-6-(2-methylpropyl)-2-[(E)-3-phenylprop-2-enyl]purino[7,8-a]imidazole-1,3-dione
CID 16626487
2-(2-ethoxyethyl)-4,7,8-trimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 3163122
4,7,8-trimethyl-6-(2-methylpropyl)-2-propylpurino[7,8-a]imidazole-1,3-dione
CID 16811953

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-but-2-enyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-[(E)-but-2-enyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione (CID 7585818) is 6-[(E)-but-2-enyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-[(E)-but-2-enyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-[(E)-but-2-enyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione is C/C=C/Cn1c(C)c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc12.
What is the InChIKey of 6-[(E)-but-2-enyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is RFQNDLQHPXFLJF-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H19N5O2/c1-6-7-8-19-9(2)10(3)20-11-12(16-14(19)20)17(4)15(22)18(5)13(11)21/h6-7H,8H2,1-5H3/b7-6+.
What are the key properties of 6-[(E)-but-2-enyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione?
6-[(E)-but-2-enyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 301.35 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-but-2-enyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 7585818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).