2-[2-(4-fluorophenyl)-2-oxoethyl]-4,7,8-trimethyl-6-(1-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

C26H26FN5O3 — CID 73284266

IUPAC2-[2-(4-fluorophenyl)-2-oxoethyl]-4,7,8-trimethyl-6-(1-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC1=C(C)N2C(=NC3C2C(=O)N(CC(=O)c2ccc(F)cc2)C(=O)N3C)N1C(C)c1ccccc1
InChIInChI=1S/C26H26FN5O3/c1-15-16(2)32-22-23(28-25(32)31(15)17(3)18-8-6-5-7-9-18)29(4)26(35)30(24(22)34)14-21(33)19-10-12-20(27)13-11-19/h5-13,17,22-23H,14H2,1-4H3
InChIKeyJYXAAVGXUOSISM-UHFFFAOYSA-N
MW475.52 g/mol
LogP3.60
Rot. Bonds5

About 2-[2-(4-fluorophenyl)-2-oxoethyl]-4,7,8-trimethyl-6-(1-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

2-[2-(4-fluorophenyl)-2-oxoethyl]-4,7,8-trimethyl-6-(1-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 73284266) has the molecular formula C26H26FN5O3 and a molecular weight of 475.52 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-2-oxoethyl]-4,7,8-trimethyl-6-(1-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-2-oxoethyl]-4,7,8-trimethyl-6-(1-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID73284266
Molecular FormulaC26H26FN5O3
Molecular Weight475.52 g/mol
Exact Mass475.20
IUPAC Name2-[2-(4-fluorophenyl)-2-oxoethyl]-4,7,8-trimethyl-6-(1-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC1=C(C)N2C(=NC3C2C(=O)N(CC(=O)c2ccc(F)cc2)C(=O)N3C)N1C(C)c1ccccc1
InChIInChI=1S/C26H26FN5O3/c1-15-16(2)32-22-23(28-25(32)31(15)17(3)18-8-6-5-7-9-18)29(4)26(35)30(24(22)34)14-21(33)19-10-12-20(27)13-11-19/h5-13,17,22-23H,14H2,1-4H3
InChIKeyJYXAAVGXUOSISM-UHFFFAOYSA-N
XLogP3.60
TPSA76.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-(2-methoxyethyl)-4,7,8-trimethyl-2-phenacyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281377
6-(3-methoxypropyl)-4,7,8-trimethyl-2-phenacyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78413533
2-[2-(4-chlorophenyl)-2-oxoethyl]-4,7,8-trimethyl-6-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78415283
2-(3,3-dimethyl-2-oxobutyl)-6-(2-fluorophenyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78413702
6-(4-fluorophenyl)-2-(3-hydroxypropyl)-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78369942
4,7,8-trimethyl-6-(2-methylpropyl)-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283809
6-(3,3-diphenylpropyl)-2,4,7,8-tetramethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78371606
6-(4-acetylphenyl)-2-hexyl-4,7,8-trimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 74536249
6-benzyl-4,7,8-trimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73327320
2-[4,7,8-trimethyl-1,3-dioxo-6-[4-(trifluoromethyl)phenyl]-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetamide
CID 78413710
6-(2-hydroxyethyl)-4,7,8-trimethyl-2-[(E)-3-phenylprop-2-enyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 167997006
methyl 2-[4,7,8-trimethyl-1,3-dioxo-6-[4-(trifluoromethyl)phenyl]-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetate
CID 78413709

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-2-oxoethyl]-4,7,8-trimethyl-6-(1-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2-[2-(4-fluorophenyl)-2-oxoethyl]-4,7,8-trimethyl-6-(1-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 73284266) is 2-[2-(4-fluorophenyl)-2-oxoethyl]-4,7,8-trimethyl-6-(1-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-2-oxoethyl]-4,7,8-trimethyl-6-(1-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2-[2-(4-fluorophenyl)-2-oxoethyl]-4,7,8-trimethyl-6-(1-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CC1=C(C)N2C(=NC3C2C(=O)N(CC(=O)c2ccc(F)cc2)C(=O)N3C)N1C(C)c1ccccc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)-2-oxoethyl]-4,7,8-trimethyl-6-(1-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is JYXAAVGXUOSISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O3/c1-15-16(2)32-22-23(28-25(32)31(15)17(3)18-8-6-5-7-9-18)29(4)26(35)30(24(22)34)14-21(33)19-10-12-20(27)13-11-19/h5-13,17,22-23H,14H2,1-4H3.
What are the key properties of 2-[2-(4-fluorophenyl)-2-oxoethyl]-4,7,8-trimethyl-6-(1-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
2-[2-(4-fluorophenyl)-2-oxoethyl]-4,7,8-trimethyl-6-(1-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 475.52 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-2-oxoethyl]-4,7,8-trimethyl-6-(1-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 73284266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).