6-(4-ethoxyphenyl)-4-methyl-2-(2-methylprop-2-enyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

C26H27N5O3 — CID 73283249

IUPAC6-(4-ethoxyphenyl)-4-methyl-2-(2-methylprop-2-enyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESC=C(C)CN1C(=O)C2C(N=C3N(c4ccc(OCC)cc4)C(c4ccccc4)=CN32)N(C)C1=O
InChIInChI=1S/C26H27N5O3/c1-5-34-20-13-11-19(12-14-20)31-21(18-9-7-6-8-10-18)16-29-22-23(27-25(29)31)28(4)26(33)30(24(22)32)15-17(2)3/h6-14,16,22-23H,2,5,15H2,1,3-4H3
InChIKeyUWSYWNIAGFKQFW-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.74
Rot. Bonds6

About 6-(4-ethoxyphenyl)-4-methyl-2-(2-methylprop-2-enyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

6-(4-ethoxyphenyl)-4-methyl-2-(2-methylprop-2-enyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 73283249) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 6-(4-ethoxyphenyl)-4-methyl-2-(2-methylprop-2-enyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(4-ethoxyphenyl)-4-methyl-2-(2-methylprop-2-enyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID73283249
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name6-(4-ethoxyphenyl)-4-methyl-2-(2-methylprop-2-enyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESC=C(C)CN1C(=O)C2C(N=C3N(c4ccc(OCC)cc4)C(c4ccccc4)=CN32)N(C)C1=O
InChIInChI=1S/C26H27N5O3/c1-5-34-20-13-11-19(12-14-20)31-21(18-9-7-6-8-10-18)16-29-22-23(27-25(29)31)28(4)26(33)30(24(22)32)15-17(2)3/h6-14,16,22-23H,2,5,15H2,1,3-4H3
InChIKeyUWSYWNIAGFKQFW-UHFFFAOYSA-N
XLogP3.74
TPSA68.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
2-(4-methyl-1,3-dioxo-6,7-diphenyl-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetic acid
CID 73402088
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-ethoxyphenyl)-4,7-dimethyl-2-(3-phenylpropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 156590292
6-(3-methoxyphenyl)-4-methyl-2-(2-oxopropyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281297
6-(4-ethoxyphenyl)-4,7-dimethyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281328
4-methyl-6-(3-methylphenyl)-2-(2-oxopropyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283230
6-(3,4-dimethylphenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283217
6-(3,4-dimethylphenyl)-2-(2-methoxyethyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283790
6-(3,5-dimethylphenyl)-2-(2-methoxyethyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283000
6-(2,5-dimethoxyphenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283323

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxyphenyl)-4-methyl-2-(2-methylprop-2-enyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(4-ethoxyphenyl)-4-methyl-2-(2-methylprop-2-enyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 73283249) is 6-(4-ethoxyphenyl)-4-methyl-2-(2-methylprop-2-enyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(4-ethoxyphenyl)-4-methyl-2-(2-methylprop-2-enyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(4-ethoxyphenyl)-4-methyl-2-(2-methylprop-2-enyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is C=C(C)CN1C(=O)C2C(N=C3N(c4ccc(OCC)cc4)C(c4ccccc4)=CN32)N(C)C1=O.
What is the InChIKey of 6-(4-ethoxyphenyl)-4-methyl-2-(2-methylprop-2-enyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is UWSYWNIAGFKQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-5-34-20-13-11-19(12-14-20)31-21(18-9-7-6-8-10-18)16-29-22-23(27-25(29)31)28(4)26(33)30(24(22)32)15-17(2)3/h6-14,16,22-23H,2,5,15H2,1,3-4H3.
What are the key properties of 6-(4-ethoxyphenyl)-4-methyl-2-(2-methylprop-2-enyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
6-(4-ethoxyphenyl)-4-methyl-2-(2-methylprop-2-enyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 457.53 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxyphenyl)-4-methyl-2-(2-methylprop-2-enyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 73283249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).