2-[(2,5-dimethylphenyl)methyl]-4-methyl-7-phenylpurino[8,7-b][1,3]oxazole-1,3-dione

C23H20N4O3 — CID 16626724

IUPAC2-[(2,5-dimethylphenyl)methyl]-4-methyl-7-phenylpurino[8,7-b][1,3]oxazole-1,3-dione
SMILESCc1ccc(C)c(Cn2c(=O)c3c(nc4oc(-c5ccccc5)cn43)n(C)c2=O)c1
InChIInChI=1S/C23H20N4O3/c1-14-9-10-15(2)17(11-14)12-27-21(28)19-20(25(3)23(27)29)24-22-26(19)13-18(30-22)16-7-5-4-6-8-16/h4-11,13H,12H2,1-3H3
InChIKeyAGFWBNOHQILWSW-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.27
Rot. Bonds3

About 2-[(2,5-dimethylphenyl)methyl]-4-methyl-7-phenylpurino[8,7-b][1,3]oxazole-1,3-dione

2-[(2,5-dimethylphenyl)methyl]-4-methyl-7-phenylpurino[8,7-b][1,3]oxazole-1,3-dione (PubChem CID 16626724) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)methyl]-4-methyl-7-phenylpurino[8,7-b][1,3]oxazole-1,3-dione.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)methyl]-4-methyl-7-phenylpurino[8,7-b][1,3]oxazole-1,3-dione
PubChem CID16626724
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name2-[(2,5-dimethylphenyl)methyl]-4-methyl-7-phenylpurino[8,7-b][1,3]oxazole-1,3-dione
SMILESCc1ccc(C)c(Cn2c(=O)c3c(nc4oc(-c5ccccc5)cn43)n(C)c2=O)c1
InChIInChI=1S/C23H20N4O3/c1-14-9-10-15(2)17(11-14)12-27-21(28)19-20(25(3)23(27)29)24-22-26(19)13-18(30-22)16-7-5-4-6-8-16/h4-11,13H,12H2,1-3H3
InChIKeyAGFWBNOHQILWSW-UHFFFAOYSA-N
XLogP3.27
TPSA74.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-methyl-2-[(4-methylphenyl)methyl]-7-phenylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 16626122
7-tert-butyl-2-[(2,5-dimethylphenyl)methyl]-4-methylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 16615118
7-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methyl]-4-methylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 18269560
2-[(2,6-dichlorophenyl)methyl]-7-(4-fluorophenyl)-4-methylpurino[8,7-b][1,3]oxazole-1,3-dione
CID 16626511
2-[(2,5-dimethylphenyl)methyl]-4,6,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione
CID 6492708
3-[(2,5-dimethylphenyl)methyl]-1-methyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16626927
3-[(2,5-dimethylphenyl)methyl]-1,7-dimethyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 16626394
2-[(2,5-dimethylphenyl)methyl]-6-(3-ethoxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3164100
2-[(2,5-dimethylphenyl)methyl]-6-[2-(2-hydroxyethoxy)ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16615209
ethyl 2-[7-(4-chlorophenyl)-4-methyl-1,3-dioxopurino[8,7-b][1,3]oxazol-2-yl]acetate
CID 4963115
4-[2-[(2,5-dimethylphenyl)methyl]-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzamide
CID 66485660
(7S)-3-[(2,5-dimethylphenyl)methyl]-1,7-dimethyl-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 51455889

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenyl)methyl]-4-methyl-7-phenylpurino[8,7-b][1,3]oxazole-1,3-dione?
The IUPAC name of 2-[(2,5-dimethylphenyl)methyl]-4-methyl-7-phenylpurino[8,7-b][1,3]oxazole-1,3-dione (CID 16626724) is 2-[(2,5-dimethylphenyl)methyl]-4-methyl-7-phenylpurino[8,7-b][1,3]oxazole-1,3-dione.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)methyl]-4-methyl-7-phenylpurino[8,7-b][1,3]oxazole-1,3-dione?
The canonical SMILES for 2-[(2,5-dimethylphenyl)methyl]-4-methyl-7-phenylpurino[8,7-b][1,3]oxazole-1,3-dione is Cc1ccc(C)c(Cn2c(=O)c3c(nc4oc(-c5ccccc5)cn43)n(C)c2=O)c1.
What is the InChIKey of 2-[(2,5-dimethylphenyl)methyl]-4-methyl-7-phenylpurino[8,7-b][1,3]oxazole-1,3-dione?
The InChIKey is AGFWBNOHQILWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-14-9-10-15(2)17(11-14)12-27-21(28)19-20(25(3)23(27)29)24-22-26(19)13-18(30-22)16-7-5-4-6-8-16/h4-11,13H,12H2,1-3H3.
What are the key properties of 2-[(2,5-dimethylphenyl)methyl]-4-methyl-7-phenylpurino[8,7-b][1,3]oxazole-1,3-dione?
2-[(2,5-dimethylphenyl)methyl]-4-methyl-7-phenylpurino[8,7-b][1,3]oxazole-1,3-dione has a molecular weight of 400.44 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenyl)methyl]-4-methyl-7-phenylpurino[8,7-b][1,3]oxazole-1,3-dione is sourced from PubChem (CID 16626724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).