N-benzyl-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide

C16H16N4OS — CID 33227808

IUPACN-benzyl-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
SMILESCc1nc(C)c(C#N)c(SCC(=O)NCc2ccccc2)n1
InChIInChI=1S/C16H16N4OS/c1-11-14(8-17)16(20-12(2)19-11)22-10-15(21)18-9-13-6-4-3-5-7-13/h3-7H,9-10H2,1-2H3,(H,18,21)
InChIKeyRYYFNYJIABCSMV-UHFFFAOYSA-N
MW312.40 g/mol
LogP2.37
Rot. Bonds5

About N-benzyl-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide

N-benzyl-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide (PubChem CID 33227808) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is N-benzyl-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-benzyl-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
PubChem CID33227808
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC NameN-benzyl-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
SMILESCc1nc(C)c(C#N)c(SCC(=O)NCc2ccccc2)n1
InChIInChI=1S/C16H16N4OS/c1-11-14(8-17)16(20-12(2)19-11)22-10-15(21)18-9-13-6-4-3-5-7-13/h3-7H,9-10H2,1-2H3,(H,18,21)
InChIKeyRYYFNYJIABCSMV-UHFFFAOYSA-N
XLogP2.37
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
CID 33227591
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(3,3-diphenylpropyl)acetamide
CID 36895601
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(2-fluorophenyl)acetamide
CID 24630972
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 33229890
N-[2-(4-tert-butylphenyl)ethyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
CID 78902505
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 24630975
N-(4-chlorophenyl)-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
CID 33227919
N-benzyl-2-(4-methylphthalazin-1-yl)sulfanylacetamide
CID 6401253
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(3-cyanophenyl)acetamide
CID 33227721
N-benzyl-2-[[6-(4-bromophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]acetamide
CID 3901390
N-(2-benzylsulfanylethyl)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetamide
CID 7489605
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 112811699

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide?
The IUPAC name of N-benzyl-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide (CID 33227808) is N-benzyl-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-benzyl-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide?
The canonical SMILES for N-benzyl-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide is Cc1nc(C)c(C#N)c(SCC(=O)NCc2ccccc2)n1.
What is the InChIKey of N-benzyl-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide?
The InChIKey is RYYFNYJIABCSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-11-14(8-17)16(20-12(2)19-11)22-10-15(21)18-9-13-6-4-3-5-7-13/h3-7H,9-10H2,1-2H3,(H,18,21).
What are the key properties of N-benzyl-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide?
N-benzyl-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide has a molecular weight of 312.40 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide is sourced from PubChem (CID 33227808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).