2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(2,4-dimethylphenyl)acetamide

C20H25N5O3S — CID 1138398

IUPAC2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(2,4-dimethylphenyl)acetamide
SMILESCCCn1c(SCC(=O)Nc2ccc(C)cc2C)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C20H25N5O3S/c1-6-9-25-16-17(23(4)20(28)24(5)18(16)27)22-19(25)29-11-15(26)21-14-8-7-12(2)10-13(14)3/h7-8,10H,6,9,11H2,1-5H3,(H,21,26)
InChIKeyYBDKKOQCMBALGI-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.19
Rot. Bonds6

About 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(2,4-dimethylphenyl)acetamide

2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(2,4-dimethylphenyl)acetamide (PubChem CID 1138398) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(2,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(2,4-dimethylphenyl)acetamide
PubChem CID1138398
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC Name2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(2,4-dimethylphenyl)acetamide
SMILESCCCn1c(SCC(=O)Nc2ccc(C)cc2C)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C20H25N5O3S/c1-6-9-25-16-17(23(4)20(28)24(5)18(16)27)22-19(25)29-11-15(26)21-14-8-7-12(2)10-13(14)3/h7-8,10H,6,9,11H2,1-5H3,(H,21,26)
InChIKeyYBDKKOQCMBALGI-UHFFFAOYSA-N
XLogP2.19
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 650308
methyl 2-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate
CID 654904
N-(3-acetamidophenyl)-2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetamide
CID 1138443
2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-methylacetamide
CID 861901
N-(2,4-dichlorophenyl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 4007298
ethyl 3-[[2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetyl]amino]benzoate
CID 1138417
N-(3-chloro-4-methylphenyl)-2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 3178459
2-(1,3-dimethyl-2,4-dioxo-6-propan-2-ylpyrido[2,3-d]pyrimidin-5-yl)sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 26844305
N-[4-[[2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]phenyl]propanamide
CID 1173783
methyl 2-[[2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]benzoate
CID 1269499
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetamide
CID 43811526
2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-fluorophenyl)acetamide
CID 3178472

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(2,4-dimethylphenyl)acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(2,4-dimethylphenyl)acetamide (CID 1138398) is 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(2,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(2,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(2,4-dimethylphenyl)acetamide is CCCn1c(SCC(=O)Nc2ccc(C)cc2C)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(2,4-dimethylphenyl)acetamide?
The InChIKey is YBDKKOQCMBALGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-6-9-25-16-17(23(4)20(28)24(5)18(16)27)22-19(25)29-11-15(26)21-14-8-7-12(2)10-13(14)3/h7-8,10H,6,9,11H2,1-5H3,(H,21,26).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(2,4-dimethylphenyl)acetamide?
2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(2,4-dimethylphenyl)acetamide has a molecular weight of 415.52 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(2,4-dimethylphenyl)acetamide is sourced from PubChem (CID 1138398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).