N-[4-(pyridin-4-ylmethyl)phenyl]-2-pyrimidin-2-ylsulfanylacetamide

C18H16N4OS — CID 5199579

IUPACN-[4-(pyridin-4-ylmethyl)phenyl]-2-pyrimidin-2-ylsulfanylacetamide
SMILESO=C(CSc1ncccn1)Nc1ccc(Cc2ccncc2)cc1
InChIInChI=1S/C18H16N4OS/c23-17(13-24-18-20-8-1-9-21-18)22-16-4-2-14(3-5-16)12-15-6-10-19-11-7-15/h1-11H,12-13H2,(H,22,23)
InChIKeyLPFCAYBDAHWHQF-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.19
Rot. Bonds6

About N-[4-(pyridin-4-ylmethyl)phenyl]-2-pyrimidin-2-ylsulfanylacetamide

N-[4-(pyridin-4-ylmethyl)phenyl]-2-pyrimidin-2-ylsulfanylacetamide (PubChem CID 5199579) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is N-[4-(pyridin-4-ylmethyl)phenyl]-2-pyrimidin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-[4-(pyridin-4-ylmethyl)phenyl]-2-pyrimidin-2-ylsulfanylacetamide
PubChem CID5199579
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC NameN-[4-(pyridin-4-ylmethyl)phenyl]-2-pyrimidin-2-ylsulfanylacetamide
SMILESO=C(CSc1ncccn1)Nc1ccc(Cc2ccncc2)cc1
InChIInChI=1S/C18H16N4OS/c23-17(13-24-18-20-8-1-9-21-18)22-16-4-2-14(3-5-16)12-15-6-10-19-11-7-15/h1-11H,12-13H2,(H,22,23)
InChIKeyLPFCAYBDAHWHQF-UHFFFAOYSA-N
XLogP3.19
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide
CID 112769991
N-[4-(pyridin-4-ylmethyl)phenyl]propanamide
CID 47102790
N-(3-iodophenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 2535856
N-(4-butoxyphenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 2175554
N-[4-(hydroxymethyl)phenyl]-2-pyridin-4-ylsulfanylacetamide
CID 64792989
N-[4-(dimethylsulfamoyl)phenyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 2099003
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide
CID 135399372
N-dibenzofuran-2-yl-2-pyrimidin-2-ylsulfanylacetamide
CID 8512010
N-[4-(2-hydroxyethyl)phenyl]-2-pyridin-4-ylsulfanylacetamide
CID 61221777
N-methyl-2-pyrimidin-2-ylsulfanylacetamide
CID 21061194
N-[4-(pyridin-4-ylmethyl)phenyl]-2-[[4-(trifluoromethyl)-5,6-dihydrobenzo[h]quinazolin-2-yl]sulfanyl]acetamide
CID 3143988
N-(4-acetamidophenyl)-2-pyridin-4-ylsulfanylacetamide
CID 51160435

Frequently Asked Questions

What is the IUPAC name of N-[4-(pyridin-4-ylmethyl)phenyl]-2-pyrimidin-2-ylsulfanylacetamide?
The IUPAC name of N-[4-(pyridin-4-ylmethyl)phenyl]-2-pyrimidin-2-ylsulfanylacetamide (CID 5199579) is N-[4-(pyridin-4-ylmethyl)phenyl]-2-pyrimidin-2-ylsulfanylacetamide.
What is the SMILES notation for N-[4-(pyridin-4-ylmethyl)phenyl]-2-pyrimidin-2-ylsulfanylacetamide?
The canonical SMILES for N-[4-(pyridin-4-ylmethyl)phenyl]-2-pyrimidin-2-ylsulfanylacetamide is O=C(CSc1ncccn1)Nc1ccc(Cc2ccncc2)cc1.
What is the InChIKey of N-[4-(pyridin-4-ylmethyl)phenyl]-2-pyrimidin-2-ylsulfanylacetamide?
The InChIKey is LPFCAYBDAHWHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS/c23-17(13-24-18-20-8-1-9-21-18)22-16-4-2-14(3-5-16)12-15-6-10-19-11-7-15/h1-11H,12-13H2,(H,22,23).
What are the key properties of N-[4-(pyridin-4-ylmethyl)phenyl]-2-pyrimidin-2-ylsulfanylacetamide?
N-[4-(pyridin-4-ylmethyl)phenyl]-2-pyrimidin-2-ylsulfanylacetamide has a molecular weight of 336.42 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(pyridin-4-ylmethyl)phenyl]-2-pyrimidin-2-ylsulfanylacetamide is sourced from PubChem (CID 5199579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).