2-[(Z)-but-2-enyl]-6-(4-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione

C20H21N5O3 — CID 97353704

IUPAC2-[(Z)-but-2-enyl]-6-(4-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
SMILESC/C=C\Cn1c(=O)c2c(nc3n(-c4ccc(O)cc4)c(C)c(C)n23)n(C)c1=O
InChIInChI=1S/C20H21N5O3/c1-5-6-11-23-18(27)16-17(22(4)20(23)28)21-19-24(12(2)13(3)25(16)19)14-7-9-15(26)10-8-14/h5-10,26H,11H2,1-4H3/b6-5-
InChIKeyRVWODVXFEMMGCC-WAYWQWQTSA-N
MW379.42 g/mol
LogP2.04
Rot. Bonds3

About 2-[(Z)-but-2-enyl]-6-(4-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione

2-[(Z)-but-2-enyl]-6-(4-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 97353704) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-[(Z)-but-2-enyl]-6-(4-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2-[(Z)-but-2-enyl]-6-(4-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID97353704
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name2-[(Z)-but-2-enyl]-6-(4-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
SMILESC/C=C\Cn1c(=O)c2c(nc3n(-c4ccc(O)cc4)c(C)c(C)n23)n(C)c1=O
InChIInChI=1S/C20H21N5O3/c1-5-6-11-23-18(27)16-17(22(4)20(23)28)21-19-24(12(2)13(3)25(16)19)14-7-9-15(26)10-8-14/h5-10,26H,11H2,1-4H3/b6-5-
InChIKeyRVWODVXFEMMGCC-WAYWQWQTSA-N
XLogP2.04
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4,7,8-trimethyl-6-phenyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 16613910
4,7,8-trimethyl-6-(4-methylphenyl)-2-(2-methylpropyl)purino[7,8-a]imidazole-1,3-dione
CID 16623711
6-[(E)-but-2-enyl]-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione
CID 7585818
2-[(E)-but-2-enyl]-4,7,8-trimethyl-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione
CID 41418193
ethyl 2-[6-(4-ethylphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 16623672
methyl 2-[6-(4-ethylphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 16613890
6-(4-fluorophenyl)-4,7,8-trimethyl-2-(3-methylbutyl)purino[7,8-a]imidazole-1,3-dione
CID 16623578
ethyl 4-[4,7,8-trimethyl-1,3-dioxo-2-(2-oxopropyl)purino[7,8-a]imidazol-6-yl]benzoate
CID 16614305
6-(4-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 18289612
6-(4-ethylphenyl)-2,4,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione
CID 4972526
6-(4-chlorophenyl)-2-(2-ethoxyethyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 16623953
methyl 2-[6-(4-butylphenyl)-4,7,8-trimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 16623964

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-but-2-enyl]-6-(4-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2-[(Z)-but-2-enyl]-6-(4-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione (CID 97353704) is 2-[(Z)-but-2-enyl]-6-(4-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2-[(Z)-but-2-enyl]-6-(4-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2-[(Z)-but-2-enyl]-6-(4-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione is C/C=C\Cn1c(=O)c2c(nc3n(-c4ccc(O)cc4)c(C)c(C)n23)n(C)c1=O.
What is the InChIKey of 2-[(Z)-but-2-enyl]-6-(4-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is RVWODVXFEMMGCC-WAYWQWQTSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-5-6-11-23-18(27)16-17(22(4)20(23)28)21-19-24(12(2)13(3)25(16)19)14-7-9-15(26)10-8-14/h5-10,26H,11H2,1-4H3/b6-5-.
What are the key properties of 2-[(Z)-but-2-enyl]-6-(4-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?
2-[(Z)-but-2-enyl]-6-(4-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 379.42 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-but-2-enyl]-6-(4-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 97353704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).