2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide

C18H21N5O3S — CID 2360952

IUPAC2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide
SMILESCC(C)N(C(=O)CSc1nc2c([nH]1)c(=O)n(C)c(=O)n2C)c1ccccc1
InChIInChI=1S/C18H21N5O3S/c1-11(2)23(12-8-6-5-7-9-12)13(24)10-27-17-19-14-15(20-17)21(3)18(26)22(4)16(14)25/h5-9,11H,10H2,1-4H3,(H,19,20)
InChIKeyNRYOKUWSPNARSR-UHFFFAOYSA-N
MW387.47 g/mol
LogP1.49
Rot. Bonds5

About 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide

2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide (PubChem CID 2360952) has the molecular formula C18H21N5O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide
PubChem CID2360952
Molecular FormulaC18H21N5O3S
Molecular Weight387.47 g/mol
Exact Mass387.14
IUPAC Name2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide
SMILESCC(C)N(C(=O)CSc1nc2c([nH]1)c(=O)n(C)c(=O)n2C)c1ccccc1
InChIInChI=1S/C18H21N5O3S/c1-11(2)23(12-8-6-5-7-9-12)13(24)10-27-17-19-14-15(20-17)21(3)18(26)22(4)16(14)25/h5-9,11H,10H2,1-4H3,(H,19,20)
InChIKeyNRYOKUWSPNARSR-UHFFFAOYSA-N
XLogP1.49
TPSA92.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide with MolForge

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Related Compounds

2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 135524967
2-(1H-benzimidazol-2-ylsulfanyl)-N-phenyl-N-propan-2-ylacetamide chloride
CID 21179427
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenyl-N-propan-2-ylacetamide
CID 1497284
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetohydrazide;hydrochloride
CID 3076157
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 4066547
8-[(1S,2S)-2-hydroxy-1,2-diphenylethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione
CID 985833
N-(4-chlorophenyl)-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide
CID 23857745
2-[(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 7624644
N-phenyl-N-propan-2-yl-2-[(6-sulfamoyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2366378
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 23829410
N-tert-butyl-2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetamide
CID 3580076
8-(4,4-dihydroxybutylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 155185564

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide?
The IUPAC name of 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide (CID 2360952) is 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide is CC(C)N(C(=O)CSc1nc2c([nH]1)c(=O)n(C)c(=O)n2C)c1ccccc1.
What is the InChIKey of 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide?
The InChIKey is NRYOKUWSPNARSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3S/c1-11(2)23(12-8-6-5-7-9-12)13(24)10-27-17-19-14-15(20-17)21(3)18(26)22(4)16(14)25/h5-9,11H,10H2,1-4H3,(H,19,20).
What are the key properties of 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide?
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide has a molecular weight of 387.47 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide is sourced from PubChem (CID 2360952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).