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

C24H24FN5O3 — CID 78372401

IUPAC2-[(4-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCOc1ccc(CN2C(C)=CN3C2=NC2C3C(=O)N(Cc3ccc(F)cc3)C(=O)N2C)cc1
InChIInChI=1S/C24H24FN5O3/c1-15-12-29-20-21(26-23(29)28(15)13-17-6-10-19(33-3)11-7-17)27(2)24(32)30(22(20)31)14-16-4-8-18(25)9-5-16/h4-12,20-21H,13-14H2,1-3H3
InChIKeyJRWLETAKLHHHEZ-UHFFFAOYSA-N
MW449.49 g/mol
LogP2.97
Rot. Bonds5

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

2-[(4-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 78372401) has the molecular formula C24H24FN5O3 and a molecular weight of 449.49 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID78372401
Molecular FormulaC24H24FN5O3
Molecular Weight449.49 g/mol
Exact Mass449.19
IUPAC Name2-[(4-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCOc1ccc(CN2C(C)=CN3C2=NC2C3C(=O)N(Cc3ccc(F)cc3)C(=O)N2C)cc1
InChIInChI=1S/C24H24FN5O3/c1-15-12-29-20-21(26-23(29)28(15)13-17-6-10-19(33-3)11-7-17)27(2)24(32)30(22(20)31)14-16-4-8-18(25)9-5-16/h4-12,20-21H,13-14H2,1-3H3
InChIKeyJRWLETAKLHHHEZ-UHFFFAOYSA-N
XLogP2.97
TPSA68.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-benzyl-6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78371046
6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78370991
6-[3-(dimethylamino)propyl]-2-[(4-fluorophenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281488
2-[(4-fluorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione
CID 78369445
2-benzyl-6-(2-chloroethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73280290
2-[(4-chlorophenyl)methyl]-4,7-dimethyl-6-prop-2-enyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281206
8-[(4-fluorophenyl)methylsulfanyl]-3,7-dimethyl-1-[(4-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione
CID 74526103
2-[(3-chlorophenyl)methyl]-6-(2-hydroxyethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281618
2-[(4-bromophenyl)methyl]-6-butan-2-yl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73284126
2-[(2-fluorophenyl)methyl]-4,7-dimethyl-6-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283173
6-benzyl-4,7-dimethyl-2-(2-morpholin-4-ylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78369230
6-(4-fluorophenyl)-4,7-dimethyl-2-(2-oxopropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78305339

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 78372401) is 2-[(4-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is COc1ccc(CN2C(C)=CN3C2=NC2C3C(=O)N(Cc3ccc(F)cc3)C(=O)N2C)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is JRWLETAKLHHHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O3/c1-15-12-29-20-21(26-23(29)28(15)13-17-6-10-19(33-3)11-7-17)27(2)24(32)30(22(20)31)14-16-4-8-18(25)9-5-16/h4-12,20-21H,13-14H2,1-3H3.
What are the key properties of 2-[(4-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
2-[(4-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 449.49 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-6-[(4-methoxyphenyl)methyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 78372401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).