2-benzyl-4-methyl-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione

C27H23N5O3 — CID 44893769

IUPAC2-benzyl-4-methyl-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc1n2CCN1c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H23N5O3/c1-29-24-23(25(33)32(27(29)34)18-19-8-4-2-5-9-19)31-17-16-30(26(31)28-24)20-12-14-22(15-13-20)35-21-10-6-3-7-11-21/h2-15H,16-18H2,1H3
InChIKeyLCCJKQXWJXIOHC-UHFFFAOYSA-N
MW465.51 g/mol
LogP3.89
Rot. Bonds5

About 2-benzyl-4-methyl-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione

2-benzyl-4-methyl-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 44893769) has the molecular formula C27H23N5O3 and a molecular weight of 465.51 g/mol. Its IUPAC name is 2-benzyl-4-methyl-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2-benzyl-4-methyl-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID44893769
Molecular FormulaC27H23N5O3
Molecular Weight465.51 g/mol
Exact Mass465.18
IUPAC Name2-benzyl-4-methyl-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc1n2CCN1c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H23N5O3/c1-29-24-23(25(33)32(27(29)34)18-19-8-4-2-5-9-19)31-17-16-30(26(31)28-24)20-12-14-22(15-13-20)35-21-10-6-3-7-11-21/h2-15H,16-18H2,1H3
InChIKeyLCCJKQXWJXIOHC-UHFFFAOYSA-N
XLogP3.89
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-benzyl-4-methyl-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione with MolForge

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Related Compounds

(7S)-3-benzyl-1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 41106255
2,4-dimethyl-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 4859162
4-methyl-2-(2-methylprop-2-enyl)-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 4859914
1-methyl-9-(4-phenoxyphenyl)-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3818247
2-[(4-fluorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 4888977
2-[(4-bromophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 44893747
3-benzyl-9-(4-chlorophenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3714119
2-[(2-chlorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 4885644
(7R)-3-[(3,4-dichlorophenyl)methyl]-1,7-dimethyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 98213825
3-(2-ethoxyethyl)-1-methyl-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3733499
6-(4-chlorophenyl)-4-methyl-2-(3-phenylpropyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 5001791
3-[(4-chlorophenyl)methyl]-1-methyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3358401

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-methyl-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2-benzyl-4-methyl-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione (CID 44893769) is 2-benzyl-4-methyl-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2-benzyl-4-methyl-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2-benzyl-4-methyl-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione is Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc1n2CCN1c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-benzyl-4-methyl-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is LCCJKQXWJXIOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O3/c1-29-24-23(25(33)32(27(29)34)18-19-8-4-2-5-9-19)31-17-16-30(26(31)28-24)20-12-14-22(15-13-20)35-21-10-6-3-7-11-21/h2-15H,16-18H2,1H3.
What are the key properties of 2-benzyl-4-methyl-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione?
2-benzyl-4-methyl-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 465.51 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-methyl-6-(4-phenoxyphenyl)-7,8-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 44893769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).