6-(2,4-dimethylphenyl)-2-[(2-fluorophenyl)methyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione

C23H24FN5O2 — CID 73436566

IUPAC6-(2,4-dimethylphenyl)-2-[(2-fluorophenyl)methyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
SMILESCc1ccc(N2CCN3C2=NC2C3C(=O)N(Cc3ccccc3F)C(=O)N2C)c(C)c1
InChIInChI=1S/C23H24FN5O2/c1-14-8-9-18(15(2)12-14)27-10-11-28-19-20(25-22(27)28)26(3)23(31)29(21(19)30)13-16-6-4-5-7-17(16)24/h4-9,12,19-20H,10-11,13H2,1-3H3
InChIKeyWKQXDSZYRGDZIC-UHFFFAOYSA-N
MW421.48 g/mol
LogP2.72
Rot. Bonds3

About 6-(2,4-dimethylphenyl)-2-[(2-fluorophenyl)methyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione

6-(2,4-dimethylphenyl)-2-[(2-fluorophenyl)methyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 73436566) has the molecular formula C23H24FN5O2 and a molecular weight of 421.48 g/mol. Its IUPAC name is 6-(2,4-dimethylphenyl)-2-[(2-fluorophenyl)methyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(2,4-dimethylphenyl)-2-[(2-fluorophenyl)methyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
PubChem CID73436566
Molecular FormulaC23H24FN5O2
Molecular Weight421.48 g/mol
Exact Mass421.19
IUPAC Name6-(2,4-dimethylphenyl)-2-[(2-fluorophenyl)methyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
SMILESCc1ccc(N2CCN3C2=NC2C3C(=O)N(Cc3ccccc3F)C(=O)N2C)c(C)c1
InChIInChI=1S/C23H24FN5O2/c1-14-8-9-18(15(2)12-14)27-10-11-28-19-20(25-22(27)28)26(3)23(31)29(21(19)30)13-16-6-4-5-7-17(16)24/h4-9,12,19-20H,10-11,13H2,1-3H3
InChIKeyWKQXDSZYRGDZIC-UHFFFAOYSA-N
XLogP2.72
TPSA59.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-6-(2-methylphenyl)-2-[(2-methylphenyl)methyl]-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78372305
6-(2,4-dimethylphenyl)-4-methyl-2-(2-phenylethyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 73283825
4-methyl-6-(2-methylphenyl)-2-[(4-methylphenyl)methyl]-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78369224
4-methyl-2-[(2-methylphenyl)methyl]-6-phenyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78331358
6-(2,3-dimethylphenyl)-4-methyl-2-[(3-methylphenyl)methyl]-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 73328822
2-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-6-(4-methylphenyl)-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78315531
6-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78317844
1-(2,4-dimethylphenyl)-4-[(2-fluorophenyl)methyl]-3-methylpiperazin-2-one
CID 46035875
2-[(2-fluorophenyl)methyl]-4,7-dimethyl-6-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283173
6-[3-(dimethylamino)propyl]-2-[(2-fluorophenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281611
2-[(3-chlorophenyl)methyl]-6-(3,5-dimethylphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78375684
2-benzyl-6-(3-methoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78369400

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dimethylphenyl)-2-[(2-fluorophenyl)methyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(2,4-dimethylphenyl)-2-[(2-fluorophenyl)methyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione (CID 73436566) is 6-(2,4-dimethylphenyl)-2-[(2-fluorophenyl)methyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(2,4-dimethylphenyl)-2-[(2-fluorophenyl)methyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(2,4-dimethylphenyl)-2-[(2-fluorophenyl)methyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione is Cc1ccc(N2CCN3C2=NC2C3C(=O)N(Cc3ccccc3F)C(=O)N2C)c(C)c1.
What is the InChIKey of 6-(2,4-dimethylphenyl)-2-[(2-fluorophenyl)methyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is WKQXDSZYRGDZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O2/c1-14-8-9-18(15(2)12-14)27-10-11-28-19-20(25-22(27)28)26(3)23(31)29(21(19)30)13-16-6-4-5-7-17(16)24/h4-9,12,19-20H,10-11,13H2,1-3H3.
What are the key properties of 6-(2,4-dimethylphenyl)-2-[(2-fluorophenyl)methyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione?
6-(2,4-dimethylphenyl)-2-[(2-fluorophenyl)methyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 421.48 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dimethylphenyl)-2-[(2-fluorophenyl)methyl]-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 73436566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).