7-benzyl-8-benzylsulfanyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione

C21H22N4O2S — CID 78212373

IUPAC7-benzyl-8-benzylsulfanyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)C2C(N=C(SCc3ccccc3)N2Cc2ccccc2)N(C)C1=O
InChIInChI=1S/C21H22N4O2S/c1-23-18-17(19(26)24(2)21(23)27)25(13-15-9-5-3-6-10-15)20(22-18)28-14-16-11-7-4-8-12-16/h3-12,17-18H,13-14H2,1-2H3
InChIKeyYYZQXFWZBOJGKJ-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.01
Rot. Bonds4

About 7-benzyl-8-benzylsulfanyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione

7-benzyl-8-benzylsulfanyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione (PubChem CID 78212373) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 7-benzyl-8-benzylsulfanyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-benzylsulfanyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione
PubChem CID78212373
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name7-benzyl-8-benzylsulfanyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)C2C(N=C(SCc3ccccc3)N2Cc2ccccc2)N(C)C1=O
InChIInChI=1S/C21H22N4O2S/c1-23-18-17(19(26)24(2)21(23)27)25(13-15-9-5-3-6-10-15)20(22-18)28-14-16-11-7-4-8-12-16/h3-12,17-18H,13-14H2,1-2H3
InChIKeyYYZQXFWZBOJGKJ-UHFFFAOYSA-N
XLogP3.01
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-benzyl-8-benzylsulfanyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione with MolForge

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Related Compounds

7-benzyl-8-chloro-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 78170191
7-benzyl-1,3-dimethyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione
CID 78212382
8-[(4-benzylpiperazin-1-yl)methyl]-1,3-dimethyl-7-(2-phenylethyl)-4,5-dihydropurine-2,6-dione
CID 74570654
8-[benzyl(methyl)amino]-7-[(4-fluorophenyl)methyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 78212689
7-benzyl-3-methyl-8-prop-2-enylsulfanyl-4,5-dihydropurine-2,6-dione
CID 78295994
1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(2-phenylethyl)-4,5-dihydropurine-2,6-dione
CID 74688806
1-benzyl-8-bromo-7-[(4-chlorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78212821
8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-(2-methylpropyl)-4,5-dihydropurine-2,6-dione
CID 74474248
methyl 2-[(7-benzyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetate
CID 78212920
1-benzyl-8-(3-hydroxypropylsulfanyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 73329130
1,7-dibenzyl-3-methyl-8-pyrrolidin-1-yl-4,5-dihydropurine-2,6-dione
CID 78212628
1,3-dimethyl-8-(4-phenylpiperazin-1-yl)-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78202606

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-benzylsulfanyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 7-benzyl-8-benzylsulfanyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione (CID 78212373) is 7-benzyl-8-benzylsulfanyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-benzylsulfanyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 7-benzyl-8-benzylsulfanyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione is CN1C(=O)C2C(N=C(SCc3ccccc3)N2Cc2ccccc2)N(C)C1=O.
What is the InChIKey of 7-benzyl-8-benzylsulfanyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione?
The InChIKey is YYZQXFWZBOJGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-23-18-17(19(26)24(2)21(23)27)25(13-15-9-5-3-6-10-15)20(22-18)28-14-16-11-7-4-8-12-16/h3-12,17-18H,13-14H2,1-2H3.
What are the key properties of 7-benzyl-8-benzylsulfanyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione?
7-benzyl-8-benzylsulfanyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione has a molecular weight of 394.50 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-benzylsulfanyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78212373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).