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

C24H22FN5O2 — CID 73284223

IUPAC6-(4-fluorophenyl)-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(F)cc4)C(c4ccccc4)=CN32)N(C)C1=O
InChIInChI=1S/C24H22FN5O2/c1-15(2)13-29-22(31)20-21(27(3)24(29)32)26-23-28(20)14-19(16-7-5-4-6-8-16)30(23)18-11-9-17(25)10-12-18/h4-12,14,20-21H,1,13H2,2-3H3
InChIKeyQKLXVBNCWYZAHF-UHFFFAOYSA-N
MW431.47 g/mol
LogP3.48
Rot. Bonds4

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

6-(4-fluorophenyl)-4-methyl-2-(2-methylprop-2-enyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 73284223) has the molecular formula C24H22FN5O2 and a molecular weight of 431.47 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-4-methyl-2-(2-methylprop-2-enyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(4-fluorophenyl)-4-methyl-2-(2-methylprop-2-enyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID73284223
Molecular FormulaC24H22FN5O2
Molecular Weight431.47 g/mol
Exact Mass431.18
IUPAC Name6-(4-fluorophenyl)-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(F)cc4)C(c4ccccc4)=CN32)N(C)C1=O
InChIInChI=1S/C24H22FN5O2/c1-15(2)13-29-22(31)20-21(27(3)24(29)32)26-23-28(20)14-19(16-7-5-4-6-8-16)30(23)18-11-9-17(25)10-12-18/h4-12,14,20-21H,1,13H2,2-3H3
InChIKeyQKLXVBNCWYZAHF-UHFFFAOYSA-N
XLogP3.48
TPSA59.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(4-ethoxyphenyl)-4-methyl-2-(2-methylprop-2-enyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283249
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-methylprop-2-enyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73452019
6-(4-fluorophenyl)-4,7-dimethyl-2-(2-oxopropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78305339
4-methyl-6-(3-methylphenyl)-2-(2-oxopropyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283230
6-(3-methoxyphenyl)-4-methyl-2-(2-oxopropyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281297
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-(2-fluorophenyl)-2-(3-hydroxypropyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73327540
6-(2-fluorophenyl)-4-methyl-7-phenyl-2-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78507975
7-(4-fluorophenyl)-6-(4-methoxyphenyl)-2,4-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78213754
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

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-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-fluorophenyl)-4-methyl-2-(2-methylprop-2-enyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 73284223) is 6-(4-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-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(F)cc4)C(c4ccccc4)=CN32)N(C)C1=O.
What is the InChIKey of 6-(4-fluorophenyl)-4-methyl-2-(2-methylprop-2-enyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is QKLXVBNCWYZAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O2/c1-15(2)13-29-22(31)20-21(27(3)24(29)32)26-23-28(20)14-19(16-7-5-4-6-8-16)30(23)18-11-9-17(25)10-12-18/h4-12,14,20-21H,1,13H2,2-3H3.
What are the key properties of 6-(4-fluorophenyl)-4-methyl-2-(2-methylprop-2-enyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
6-(4-fluorophenyl)-4-methyl-2-(2-methylprop-2-enyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 431.47 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-4-methyl-2-(2-methylprop-2-enyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 73284223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).