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

C22H22N6O2S — CID 78228176

IUPAC8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(Sc1nc3ccccc3[nH]1)N2CCCc1ccccc1
InChIInChI=1S/C22H22N6O2S/c1-27-18-17(19(29)26-21(27)30)28(13-7-10-14-8-3-2-4-9-14)22(25-18)31-20-23-15-11-5-6-12-16(15)24-20/h2-6,8-9,11-12,17-18H,7,10,13H2,1H3,(H,23,24)(H,26,29,30)
InChIKeyQOEZVDKMVUFIJL-UHFFFAOYSA-N
MW434.53 g/mol
LogP2.84
Rot. Bonds5

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

8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione (PubChem CID 78228176) has the molecular formula C22H22N6O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is 8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
PubChem CID78228176
Molecular FormulaC22H22N6O2S
Molecular Weight434.53 g/mol
Exact Mass434.15
IUPAC Name8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(Sc1nc3ccccc3[nH]1)N2CCCc1ccccc1
InChIInChI=1S/C22H22N6O2S/c1-27-18-17(19(29)26-21(27)30)28(13-7-10-14-8-3-2-4-9-14)22(25-18)31-20-23-15-11-5-6-12-16(15)24-20/h2-6,8-9,11-12,17-18H,7,10,13H2,1H3,(H,23,24)(H,26,29,30)
InChIKeyQOEZVDKMVUFIJL-UHFFFAOYSA-N
XLogP2.84
TPSA93.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-methyl-8-[(4-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78212935
3-methyl-7-(2-phenylethyl)-8-(3-phenylpropylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78303605
8-(dimethylamino)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78203714
8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 139268917
3-methyl-7-(3-phenylpropyl)-8-(2-propan-2-ylidenehydrazinyl)-4,5-dihydropurine-2,6-dione
CID 78333784
8-(3,5-dimethylpyrazol-1-yl)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 74806738
8-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 74582087
3-methyl-8-(3-phenylpropylsulfanyl)-7-propan-2-yl-4,5-dihydropurine-2,6-dione
CID 78303481
methyl 2-[(7-benzyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetate
CID 78212920
3-methyl-8-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 73327401
benzyl 2-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate
CID 78303869
3-methyl-7-nonyl-8-(2-oxopropylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78303578

Frequently Asked Questions

What is the IUPAC name of 8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione (CID 78228176) is 8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione is CN1C(=O)NC(=O)C2C1N=C(Sc1nc3ccccc3[nH]1)N2CCCc1ccccc1.
What is the InChIKey of 8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione?
The InChIKey is QOEZVDKMVUFIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S/c1-27-18-17(19(29)26-21(27)30)28(13-7-10-14-8-3-2-4-9-14)22(25-18)31-20-23-15-11-5-6-12-16(15)24-20/h2-6,8-9,11-12,17-18H,7,10,13H2,1H3,(H,23,24)(H,26,29,30).
What are the key properties of 8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione?
8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione has a molecular weight of 434.53 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1H-benzimidazol-2-ylsulfanyl)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78228176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).