N-[2-(4-tert-butylphenyl)ethyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide

C21H26N4OS — CID 78902505

IUPACN-[2-(4-tert-butylphenyl)ethyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
SMILESCc1nc(C)c(C#N)c(SCC(=O)NCCc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C21H26N4OS/c1-14-18(12-22)20(25-15(2)24-14)27-13-19(26)23-11-10-16-6-8-17(9-7-16)21(3,4)5/h6-9H,10-11,13H2,1-5H3,(H,23,26)
InChIKeyRHEHCTUCKBTRMS-UHFFFAOYSA-N
MW382.53 g/mol
LogP3.71
Rot. Bonds6

About N-[2-(4-tert-butylphenyl)ethyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide

N-[2-(4-tert-butylphenyl)ethyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide (PubChem CID 78902505) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenyl)ethyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(4-tert-butylphenyl)ethyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
PubChem CID78902505
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC NameN-[2-(4-tert-butylphenyl)ethyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
SMILESCc1nc(C)c(C#N)c(SCC(=O)NCCc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C21H26N4OS/c1-14-18(12-22)20(25-15(2)24-14)27-13-19(26)23-11-10-16-6-8-17(9-7-16)21(3,4)5/h6-9H,10-11,13H2,1-5H3,(H,23,26)
InChIKeyRHEHCTUCKBTRMS-UHFFFAOYSA-N
XLogP3.71
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 33229890
N-[(4-chlorophenyl)methyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
CID 33227591
N-benzyl-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
CID 33227808
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-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 112811699
N-(4-chlorophenyl)-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
CID 33227919
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 24630975
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(2-fluorophenyl)acetamide
CID 24630972
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 40668213
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 33227575
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(3-cyanothiophen-2-yl)acetamide
CID 24631051
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(3-cyanophenyl)acetamide
CID 33227721

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylphenyl)ethyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide?
The IUPAC name of N-[2-(4-tert-butylphenyl)ethyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide (CID 78902505) is N-[2-(4-tert-butylphenyl)ethyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-[2-(4-tert-butylphenyl)ethyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide?
The canonical SMILES for N-[2-(4-tert-butylphenyl)ethyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide is Cc1nc(C)c(C#N)c(SCC(=O)NCCc2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of N-[2-(4-tert-butylphenyl)ethyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide?
The InChIKey is RHEHCTUCKBTRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4OS/c1-14-18(12-22)20(25-15(2)24-14)27-13-19(26)23-11-10-16-6-8-17(9-7-16)21(3,4)5/h6-9H,10-11,13H2,1-5H3,(H,23,26).
What are the key properties of N-[2-(4-tert-butylphenyl)ethyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide?
N-[2-(4-tert-butylphenyl)ethyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide has a molecular weight of 382.53 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylphenyl)ethyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide is sourced from PubChem (CID 78902505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).