4-methyl-2-[(4-methylphenyl)methyl]-7-phenyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione

C22H20N4O3 — CID 73283827

IUPAC4-methyl-2-[(4-methylphenyl)methyl]-7-phenyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione
SMILESCc1ccc(CN2C(=O)C3C(N=C4OC(c5ccccc5)=CN43)N(C)C2=O)cc1
InChIInChI=1S/C22H20N4O3/c1-14-8-10-15(11-9-14)12-26-20(27)18-19(24(2)22(26)28)23-21-25(18)13-17(29-21)16-6-4-3-5-7-16/h3-11,13,18-19H,12H2,1-2H3
InChIKeyHPYWUJWUSLQVMY-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.78
Rot. Bonds3

About 4-methyl-2-[(4-methylphenyl)methyl]-7-phenyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione

4-methyl-2-[(4-methylphenyl)methyl]-7-phenyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione (PubChem CID 73283827) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 4-methyl-2-[(4-methylphenyl)methyl]-7-phenyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione.

Molecular Properties

Compound Name4-methyl-2-[(4-methylphenyl)methyl]-7-phenyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione
PubChem CID73283827
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name4-methyl-2-[(4-methylphenyl)methyl]-7-phenyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione
SMILESCc1ccc(CN2C(=O)C3C(N=C4OC(c5ccccc5)=CN43)N(C)C2=O)cc1
InChIInChI=1S/C22H20N4O3/c1-14-8-10-15(11-9-14)12-26-20(27)18-19(24(2)22(26)28)23-21-25(18)13-17(29-21)16-6-4-3-5-7-16/h3-11,13,18-19H,12H2,1-2H3
InChIKeyHPYWUJWUSLQVMY-UHFFFAOYSA-N
XLogP2.78
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-methoxyethyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione
CID 78370134
7-(4-chlorophenyl)-2-[(2-chlorophenyl)methyl]-4-methyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione
CID 73284326
7-(4-chlorophenyl)-4-methyl-2-(2-oxopropyl)-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione
CID 73281137
2-benzyl-6-(2-chloroethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280290
2-benzyl-6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78371046
4,7,8-trimethyl-2,6-bis[(4-methylphenyl)methyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283007
8-[(4-fluorophenyl)methylsulfanyl]-3,7-dimethyl-1-[(4-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione
CID 74526103
4-methyl-6-(2-methylphenyl)-2-[(4-methylphenyl)methyl]-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78369224
1-benzyl-8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78212821
6-benzyl-4,7-dimethyl-2-(2-morpholin-4-ylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78369230
1-benzyl-3,7-dimethyl-8-(4-phenylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 73328925
1-benzyl-8-(3-hydroxypropylsulfanyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 73329130

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(4-methylphenyl)methyl]-7-phenyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione?
The IUPAC name of 4-methyl-2-[(4-methylphenyl)methyl]-7-phenyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione (CID 73283827) is 4-methyl-2-[(4-methylphenyl)methyl]-7-phenyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione.
What is the SMILES notation for 4-methyl-2-[(4-methylphenyl)methyl]-7-phenyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione?
The canonical SMILES for 4-methyl-2-[(4-methylphenyl)methyl]-7-phenyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione is Cc1ccc(CN2C(=O)C3C(N=C4OC(c5ccccc5)=CN43)N(C)C2=O)cc1.
What is the InChIKey of 4-methyl-2-[(4-methylphenyl)methyl]-7-phenyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione?
The InChIKey is HPYWUJWUSLQVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-14-8-10-15(11-9-14)12-26-20(27)18-19(24(2)22(26)28)23-21-25(18)13-17(29-21)16-6-4-3-5-7-16/h3-11,13,18-19H,12H2,1-2H3.
What are the key properties of 4-methyl-2-[(4-methylphenyl)methyl]-7-phenyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione?
4-methyl-2-[(4-methylphenyl)methyl]-7-phenyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione has a molecular weight of 388.43 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(4-methylphenyl)methyl]-7-phenyl-4a,9a-dihydropurino[8,7-b][1,3]oxazole-1,3-dione is sourced from PubChem (CID 73283827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).