2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]acetamide

C18H21N5O4S — CID 90581872

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]acetamide
SMILESCSc1ccc(C(O)CNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C18H21N5O4S/c1-21-16-15(17(26)22(2)18(21)27)23(10-20-16)9-14(25)19-8-13(24)11-4-6-12(28-3)7-5-11/h4-7,10,13,24H,8-9H2,1-3H3,(H,19,25)
InChIKeyJKYNZFWDXYJNFO-UHFFFAOYSA-N
MW403.46 g/mol
LogP0.01
Rot. Bonds6

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]acetamide (PubChem CID 90581872) has the molecular formula C18H21N5O4S and a molecular weight of 403.46 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]acetamide
PubChem CID90581872
Molecular FormulaC18H21N5O4S
Molecular Weight403.46 g/mol
Exact Mass403.13
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]acetamide
SMILESCSc1ccc(C(O)CNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C18H21N5O4S/c1-21-16-15(17(26)22(2)18(21)27)23(10-20-16)9-14(25)19-8-13(24)11-4-6-12(28-3)7-5-11/h4-7,10,13,24H,8-9H2,1-3H3,(H,19,25)
InChIKeyJKYNZFWDXYJNFO-UHFFFAOYSA-N
XLogP0.01
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylsulfanylphenyl)butanamide
CID 26995966
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 1150897
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-propan-2-ylacetamide
CID 694655
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 742942
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 18775835
N-[(1S)-1-(3,4-difluorophenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 25367904
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 7856266
N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-2-phenylacetamide
CID 16567061
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylsulfanylphenyl)acetamide
CID 1250074
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2S)-pentan-2-yl]acetamide
CID 718152
N-[2-(diethylamino)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;hydrochloride
CID 24844051
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenoxyethyl)acetamide
CID 27234230

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]acetamide (CID 90581872) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]acetamide is CSc1ccc(C(O)CNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]acetamide?
The InChIKey is JKYNZFWDXYJNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4S/c1-21-16-15(17(26)22(2)18(21)27)23(10-20-16)9-14(25)19-8-13(24)11-4-6-12(28-3)7-5-11/h4-7,10,13,24H,8-9H2,1-3H3,(H,19,25).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]acetamide has a molecular weight of 403.46 g/mol, XLogP of 0.01, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]acetamide is sourced from PubChem (CID 90581872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).