2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide

C22H27N5O4S — CID 3206726

IUPAC2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1ccc(Cn2c(SCC(=O)NCC3CCCO3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C22H27N5O4S/c1-14-6-8-15(9-7-14)12-27-18-19(25(2)22(30)26(3)20(18)29)24-21(27)32-13-17(28)23-11-16-5-4-10-31-16/h6-9,16H,4-5,10-13H2,1-3H3,(H,23,28)
InChIKeyFBNYYXQLVDTDHZ-UHFFFAOYSA-N
MW457.56 g/mol
LogP1.18
Rot. Bonds7

About 2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide

2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3206726) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is 2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
PubChem CID3206726
Molecular FormulaC22H27N5O4S
Molecular Weight457.56 g/mol
Exact Mass457.18
IUPAC Name2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
SMILESCc1ccc(Cn2c(SCC(=O)NCC3CCCO3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C22H27N5O4S/c1-14-6-8-15(9-7-14)12-27-18-19(25(2)22(30)26(3)20(18)29)24-21(27)32-13-17(28)23-11-16-5-4-10-31-16/h6-9,16H,4-5,10-13H2,1-3H3,(H,23,28)
InChIKeyFBNYYXQLVDTDHZ-UHFFFAOYSA-N
XLogP1.18
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide with MolForge

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Related Compounds

7-[(E)-but-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione
CID 5310346
8-(benzylthio)-7-(2-methoxyethyl)-3-methyl-1H-purine-2,6(3H,7H)-dione
CID 2990476
3-benzyl-7-(2-methoxyethyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 3870176
1,3-Dimethyl-7-(4-methylbenzyl)-8-((2-(1-piperidinyl)ethyl)sulfanyl)-3,7-dihydro-1H-purine-2,6-dione
CID 649461
1,3-Dimethyl-7-(4-methylbenzyl)-8-((2-(4-morpholinyl)ethyl)sulfanyl)-3,7-dihydro-1H-purine-2,6-dione
CID 663964
8-((2-Hydroxypropyl)sulfanyl)-1,3-dimethyl-7-(3-phenylpropyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3153001
8-(benzylsulfanyl)-7-ethyl-3-methyl-3,7-dihydro-1H-purine-2,6-dione
CID 678087
7-Benzyl-3-methyl-8-methylsulfanylpurine-2,6-dione
CID 817983
1,7-dibenzyl-8-((2-hydroxyethyl)thio)-3-methyl-1H-purine-2,6(3H,7H)-dione
CID 3106064
2-[3-Methyl-2,6-dioxo-7-(3-phenyl-propyl)-2,3,6,7-tetrahydro-1H-purin-8-ylsulfanyl]-propionic acid methyl ester
CID 645499
3-Methyl-7-pentyl-8-(2-phenylethylthio)purine-2,6-dione
CID 647508
(3-Methyl-2,6-dioxo-7-phenethyl-2,3,6,7-tetrahydro-1H-purin-8-ylsulfanyl)-acetic acid pentyl ester
CID 647983

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide (CID 3206726) is 2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide is Cc1ccc(Cn2c(SCC(=O)NCC3CCCO3)nc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is FBNYYXQLVDTDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S/c1-14-6-8-15(9-7-14)12-27-18-19(25(2)22(30)26(3)20(18)29)24-21(27)32-13-17(28)23-11-16-5-4-10-31-16/h6-9,16H,4-5,10-13H2,1-3H3,(H,23,28).
What are the key properties of 2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide?
2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 457.56 g/mol, XLogP of 1.18, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3206726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).