8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-methyl-4,5-dihydropurine-2,6-dione

C21H20N6O2 — CID 139268917

IUPAC8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(Cc1nc3ccccc3[nH]1)N2Cc1ccccc1
InChIInChI=1S/C21H20N6O2/c1-26-19-18(20(28)25-21(26)29)27(12-13-7-3-2-4-8-13)17(24-19)11-16-22-14-9-5-6-10-15(14)23-16/h2-10,18-19H,11-12H2,1H3,(H,22,23)(H,25,28,29)
InChIKeyWXIZJTHORQJSRN-UHFFFAOYSA-N
MW388.43 g/mol
LogP1.90
Rot. Bonds4

About 8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-methyl-4,5-dihydropurine-2,6-dione

8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 139268917) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-methyl-4,5-dihydropurine-2,6-dione
PubChem CID139268917
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC Name8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(Cc1nc3ccccc3[nH]1)N2Cc1ccccc1
InChIInChI=1S/C21H20N6O2/c1-26-19-18(20(28)25-21(26)29)27(12-13-7-3-2-4-8-13)17(24-19)11-16-22-14-9-5-6-10-15(14)23-16/h2-10,18-19H,11-12H2,1H3,(H,22,23)(H,25,28,29)
InChIKeyWXIZJTHORQJSRN-UHFFFAOYSA-N
XLogP1.90
TPSA93.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-methyl-4,5-dihydropurine-2,6-dione with MolForge

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Related Compounds

7-benzyl-3-cyclopropyl-8-[(6-hydroxy-1H-benzimidazol-2-yl)methyl]-4,5-dihydropurine-2,6-dione
CID 139268893
2-[(7-benzyl-3-cyclopropyl-2,6-dioxo-4,5-dihydropurin-8-yl)methyl]-3H-benzimidazole-5-carbonitrile
CID 139268913
8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78228176
8-[(4-benzylpiperazin-1-yl)methyl]-3-methyl-7-[(2-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione
CID 73282185
methyl 2-[(7-benzyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetate
CID 78212920
8-[(4-benzylpiperazin-1-yl)methyl]-7-[(2,4-dichlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 73328120
7-benzyl-3-methyl-8-(4-propylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 74688180
8-[(dibenzylamino)methyl]-3-methyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione
CID 74725358
6-benzyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78211170
7-[(4-fluorophenyl)methyl]-3-methyl-8-(morpholin-4-ylmethyl)-4,5-dihydropurine-2,6-dione
CID 74690470
7-benzyl-3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4,5-dihydropurine-2,6-dione
CID 73327371
3-methyl-8-(2-phenylethylsulfanyl)-7-propyl-4,5-dihydropurine-2,6-dione
CID 78201812

Frequently Asked Questions

What is the IUPAC name of 8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-methyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-methyl-4,5-dihydropurine-2,6-dione (CID 139268917) is 8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-methyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-methyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-methyl-4,5-dihydropurine-2,6-dione is CN1C(=O)NC(=O)C2C1N=C(Cc1nc3ccccc3[nH]1)N2Cc1ccccc1.
What is the InChIKey of 8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-methyl-4,5-dihydropurine-2,6-dione?
The InChIKey is WXIZJTHORQJSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/c1-26-19-18(20(28)25-21(26)29)27(12-13-7-3-2-4-8-13)17(24-19)11-16-22-14-9-5-6-10-15(14)23-16/h2-10,18-19H,11-12H2,1H3,(H,22,23)(H,25,28,29).
What are the key properties of 8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-methyl-4,5-dihydropurine-2,6-dione?
8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-methyl-4,5-dihydropurine-2,6-dione has a molecular weight of 388.43 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 139268917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).