4-methyl-2-(2-methylprop-2-enyl)-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione

C24H23N5O3 — CID 4859914

IUPAC4-methyl-2-(2-methylprop-2-enyl)-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESC=C(C)Cn1c(=O)c2c(nc3n2CCN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O
InChIInChI=1S/C24H23N5O3/c1-16(2)15-29-22(30)20-21(26(3)24(29)31)25-23-27(13-14-28(20)23)17-9-11-19(12-10-17)32-18-7-5-4-6-8-18/h4-12H,1,13-15H2,2-3H3
InChIKeyYJAVOVSZSFJKKQ-UHFFFAOYSA-N
MW429.48 g/mol
LogP3.42
Rot. Bonds5

About 4-methyl-2-(2-methylprop-2-enyl)-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione

4-methyl-2-(2-methylprop-2-enyl)-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 4859914) has the molecular formula C24H23N5O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is 4-methyl-2-(2-methylprop-2-enyl)-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name4-methyl-2-(2-methylprop-2-enyl)-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID4859914
Molecular FormulaC24H23N5O3
Molecular Weight429.48 g/mol
Exact Mass429.18
IUPAC Name4-methyl-2-(2-methylprop-2-enyl)-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESC=C(C)Cn1c(=O)c2c(nc3n2CCN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O
InChIInChI=1S/C24H23N5O3/c1-16(2)15-29-22(30)20-21(26(3)24(29)31)25-23-27(13-14-28(20)23)17-9-11-19(12-10-17)32-18-7-5-4-6-8-18/h4-12H,1,13-15H2,2-3H3
InChIKeyYJAVOVSZSFJKKQ-UHFFFAOYSA-N
XLogP3.42
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-(4-methoxyphenyl)-4-methyl-2-(2-methylprop-2-enyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 4890261
2-benzyl-4-methyl-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 44893769
2,4-dimethyl-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 4859162
(7S)-1,7-dimethyl-3-(2-oxopropyl)-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 41366429
1-methyl-9-(4-phenoxyphenyl)-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3818247
3-(2-ethoxyethyl)-1-methyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3733499
2-[(E)-3-chlorobut-2-enyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 6341924
2-[6-(4-chlorophenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetic acid
CID 6485048
benzyl 2-[4-methyl-6-(4-methylphenyl)-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetate
CID 44893780
6-(2,5-dimethylphenyl)-4-methyl-2-(2-methylprop-2-enyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 16589942
(7R)-1,7-dimethyl-9-(4-methylphenyl)-3-(2-methylprop-2-enyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 7011075
(7S)-3-benzyl-1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 41106255

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-methylprop-2-enyl)-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 4-methyl-2-(2-methylprop-2-enyl)-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione (CID 4859914) is 4-methyl-2-(2-methylprop-2-enyl)-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 4-methyl-2-(2-methylprop-2-enyl)-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 4-methyl-2-(2-methylprop-2-enyl)-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione is C=C(C)Cn1c(=O)c2c(nc3n2CCN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O.
What is the InChIKey of 4-methyl-2-(2-methylprop-2-enyl)-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is YJAVOVSZSFJKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3/c1-16(2)15-29-22(30)20-21(26(3)24(29)31)25-23-27(13-14-28(20)23)17-9-11-19(12-10-17)32-18-7-5-4-6-8-18/h4-12H,1,13-15H2,2-3H3.
What are the key properties of 4-methyl-2-(2-methylprop-2-enyl)-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
4-methyl-2-(2-methylprop-2-enyl)-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 429.48 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-methylprop-2-enyl)-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 4859914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).