2-[(1,7-dibenzyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetamide

C22H23N5O3S — CID 78214447

IUPAC2-[(1,7-dibenzyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetamide
SMILESCN1C(=O)N(Cc2ccccc2)C(=O)C2C1N=C(SCC(N)=O)N2Cc1ccccc1
InChIInChI=1S/C22H23N5O3S/c1-25-19-18(20(29)27(22(25)30)13-16-10-6-3-7-11-16)26(12-15-8-4-2-5-9-15)21(24-19)31-14-17(23)28/h2-11,18-19H,12-14H2,1H3,(H2,23,28)
InChIKeyIGXZYLDVOXQIOO-UHFFFAOYSA-N
MW437.53 g/mol
LogP1.87
Rot. Bonds6

About 2-[(1,7-dibenzyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetamide

2-[(1,7-dibenzyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetamide (PubChem CID 78214447) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is 2-[(1,7-dibenzyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetamide.

Molecular Properties

Compound Name2-[(1,7-dibenzyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetamide
PubChem CID78214447
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name2-[(1,7-dibenzyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetamide
SMILESCN1C(=O)N(Cc2ccccc2)C(=O)C2C1N=C(SCC(N)=O)N2Cc1ccccc1
InChIInChI=1S/C22H23N5O3S/c1-25-19-18(20(29)27(22(25)30)13-16-10-6-3-7-11-16)26(12-15-8-4-2-5-9-15)21(24-19)31-14-17(23)28/h2-11,18-19H,12-14H2,1H3,(H2,23,28)
InChIKeyIGXZYLDVOXQIOO-UHFFFAOYSA-N
XLogP1.87
TPSA99.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(1,7-dibenzyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetamide with MolForge

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Related Compounds

US10065972, Example 524
CID 136214100
2-[(5-Acetamido-4,6-dioxo-1,5-dihydropyrimidin-2-YL)sulfanyl]-N-(1-phenylethyl)acetamide
CID 646513
2-{[5-(acetylamino)-4,6-dioxo-1,4,5,6-tetrahydropyrimidin-2-yl]sulfanyl}-N-benzylacetamide
CID 652438
8-(3-Aminopiperidin-1-yl)-7-benzyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 44418138
7-Benzyl-8-(1,4-diazepan-1-yl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 44418182
8-[3-(Aminomethyl)piperidin-1-yl]-7-benzyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 44418206
N-[2-benzylsulfanyl-5-(dibenzylamino)-1-ethyl-6-oxopyrimidin-4-yl]acetamide
CID 53388793
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135534190
US10065972, Example 482
CID 136214095
US10065972, Example 489
CID 136214096
US10065972, Example 499
CID 136214097
US10065972, Example 532
CID 136214103

Frequently Asked Questions

What is the IUPAC name of 2-[(1,7-dibenzyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetamide?
The IUPAC name of 2-[(1,7-dibenzyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetamide (CID 78214447) is 2-[(1,7-dibenzyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetamide.
What is the SMILES notation for 2-[(1,7-dibenzyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetamide?
The canonical SMILES for 2-[(1,7-dibenzyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetamide is CN1C(=O)N(Cc2ccccc2)C(=O)C2C1N=C(SCC(N)=O)N2Cc1ccccc1.
What is the InChIKey of 2-[(1,7-dibenzyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetamide?
The InChIKey is IGXZYLDVOXQIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-25-19-18(20(29)27(22(25)30)13-16-10-6-3-7-11-16)26(12-15-8-4-2-5-9-15)21(24-19)31-14-17(23)28/h2-11,18-19H,12-14H2,1H3,(H2,23,28).
What are the key properties of 2-[(1,7-dibenzyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetamide?
2-[(1,7-dibenzyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetamide has a molecular weight of 437.53 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,7-dibenzyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetamide is sourced from PubChem (CID 78214447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).