2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[[4-(phenoxymethyl)phenyl]methyl]acetamide

C22H23N3O2S — CID 39509675

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[[4-(phenoxymethyl)phenyl]methyl]acetamide
SMILESCc1cc(C)nc(SCC(=O)NCc2ccc(COc3ccccc3)cc2)n1
InChIInChI=1S/C22H23N3O2S/c1-16-12-17(2)25-22(24-16)28-15-21(26)23-13-18-8-10-19(11-9-18)14-27-20-6-4-3-5-7-20/h3-12H,13-15H2,1-2H3,(H,23,26)
InChIKeyJMRVTJUIQRSJSH-UHFFFAOYSA-N
MW393.51 g/mol
LogP4.08
Rot. Bonds8

About 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[[4-(phenoxymethyl)phenyl]methyl]acetamide

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[[4-(phenoxymethyl)phenyl]methyl]acetamide (PubChem CID 39509675) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[[4-(phenoxymethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[[4-(phenoxymethyl)phenyl]methyl]acetamide
PubChem CID39509675
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[[4-(phenoxymethyl)phenyl]methyl]acetamide
SMILESCc1cc(C)nc(SCC(=O)NCc2ccc(COc3ccccc3)cc2)n1
InChIInChI=1S/C22H23N3O2S/c1-16-12-17(2)25-22(24-16)28-15-21(26)23-13-18-8-10-19(11-9-18)14-27-20-6-4-3-5-7-20/h3-12H,13-15H2,1-2H3,(H,23,26)
InChIKeyJMRVTJUIQRSJSH-UHFFFAOYSA-N
XLogP4.08
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(6-methoxynaphthalen-2-yl)methyl]acetamide
CID 30307528
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 39978344
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 3345468
N-benzyl-2-(2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
CID 23611311
5-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]furan-2-carboxylic acid
CID 119246211
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
CID 34071150
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(4-phenoxyphenyl)acetamide
CID 1117486
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 38572750
2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(phenoxymethyl)phenyl]methyl]acetamide
CID 39509188
N-benzyl-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 136687382
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3407964
2-(4-methyl-1-oxophthalazin-2-yl)-N-[[4-(phenoxymethyl)phenyl]methyl]acetamide
CID 39509155

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[[4-(phenoxymethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[[4-(phenoxymethyl)phenyl]methyl]acetamide (CID 39509675) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[[4-(phenoxymethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[[4-(phenoxymethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[[4-(phenoxymethyl)phenyl]methyl]acetamide is Cc1cc(C)nc(SCC(=O)NCc2ccc(COc3ccccc3)cc2)n1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[[4-(phenoxymethyl)phenyl]methyl]acetamide?
The InChIKey is JMRVTJUIQRSJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-16-12-17(2)25-22(24-16)28-15-21(26)23-13-18-8-10-19(11-9-18)14-27-20-6-4-3-5-7-20/h3-12H,13-15H2,1-2H3,(H,23,26).
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[[4-(phenoxymethyl)phenyl]methyl]acetamide?
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[[4-(phenoxymethyl)phenyl]methyl]acetamide has a molecular weight of 393.51 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[[4-(phenoxymethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 39509675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).