6-(3,5-dimethylphenyl)-4-methyl-2-(3-oxobutan-2-yl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

C26H27N5O3 — CID 73283099

IUPAC6-(3,5-dimethylphenyl)-4-methyl-2-(3-oxobutan-2-yl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC(=O)C(C)N1C(=O)C2C(N=C3N(c4cc(C)cc(C)c4)C(c4ccccc4)=CN32)N(C)C1=O
InChIInChI=1S/C26H27N5O3/c1-15-11-16(2)13-20(12-15)31-21(19-9-7-6-8-10-19)14-29-22-23(27-25(29)31)28(5)26(34)30(24(22)33)17(3)18(4)32/h6-14,17,22-23H,1-5H3
InChIKeyGJDRHSBUJNYBOK-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.36
Rot. Bonds4

About 6-(3,5-dimethylphenyl)-4-methyl-2-(3-oxobutan-2-yl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

6-(3,5-dimethylphenyl)-4-methyl-2-(3-oxobutan-2-yl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 73283099) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 6-(3,5-dimethylphenyl)-4-methyl-2-(3-oxobutan-2-yl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(3,5-dimethylphenyl)-4-methyl-2-(3-oxobutan-2-yl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID73283099
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name6-(3,5-dimethylphenyl)-4-methyl-2-(3-oxobutan-2-yl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC(=O)C(C)N1C(=O)C2C(N=C3N(c4cc(C)cc(C)c4)C(c4ccccc4)=CN32)N(C)C1=O
InChIInChI=1S/C26H27N5O3/c1-15-11-16(2)13-20(12-15)31-21(19-9-7-6-8-10-19)14-29-22-23(27-25(29)31)28(5)26(34)30(24(22)33)17(3)18(4)32/h6-14,17,22-23H,1-5H3
InChIKeyGJDRHSBUJNYBOK-UHFFFAOYSA-N
XLogP3.36
TPSA76.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-(3,5-dimethylphenyl)-2-(2-methoxyethyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283000
4-methyl-6-(3-methylphenyl)-2-(2-oxopropyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283230
2-(4-methyl-1,3-dioxo-6,7-diphenyl-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetic acid
CID 73402088
6-(3-methoxyphenyl)-4-methyl-2-(2-oxopropyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281297
6-(4-fluorophenyl)-4-methyl-2-(2-methylprop-2-enyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73284223
6-(3-methoxyphenyl)-4-methyl-2-(2-methylprop-2-enyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73452019
6-(3,4-dimethylphenyl)-2-(2-methoxyethyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283790
2-[6-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetamide
CID 78305325
6-(3,4-dimethylphenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283217
ethyl 2-[6-[4-(dimethylamino)phenyl]-4-methyl-1,3-dioxo-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate
CID 73402460
6-(4-methoxyphenyl)-2,4-dimethyl-7-(4-methylphenyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78346839
methyl 2-[6-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate
CID 73281040

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylphenyl)-4-methyl-2-(3-oxobutan-2-yl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(3,5-dimethylphenyl)-4-methyl-2-(3-oxobutan-2-yl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 73283099) is 6-(3,5-dimethylphenyl)-4-methyl-2-(3-oxobutan-2-yl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(3,5-dimethylphenyl)-4-methyl-2-(3-oxobutan-2-yl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(3,5-dimethylphenyl)-4-methyl-2-(3-oxobutan-2-yl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CC(=O)C(C)N1C(=O)C2C(N=C3N(c4cc(C)cc(C)c4)C(c4ccccc4)=CN32)N(C)C1=O.
What is the InChIKey of 6-(3,5-dimethylphenyl)-4-methyl-2-(3-oxobutan-2-yl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is GJDRHSBUJNYBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-15-11-16(2)13-20(12-15)31-21(19-9-7-6-8-10-19)14-29-22-23(27-25(29)31)28(5)26(34)30(24(22)33)17(3)18(4)32/h6-14,17,22-23H,1-5H3.
What are the key properties of 6-(3,5-dimethylphenyl)-4-methyl-2-(3-oxobutan-2-yl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
6-(3,5-dimethylphenyl)-4-methyl-2-(3-oxobutan-2-yl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 457.53 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylphenyl)-4-methyl-2-(3-oxobutan-2-yl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 73283099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).