2-[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]sulfanyl-N-(4-hydroxyphenyl)acetamide

C21H18N4O3S — CID 122181966

IUPAC2-[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]sulfanyl-N-(4-hydroxyphenyl)acetamide
SMILESCc1cc(C#N)cc(C)c1Oc1ccnc(SCC(=O)Nc2ccc(O)cc2)n1
InChIInChI=1S/C21H18N4O3S/c1-13-9-15(11-22)10-14(2)20(13)28-19-7-8-23-21(25-19)29-12-18(27)24-16-3-5-17(26)6-4-16/h3-10,26H,12H2,1-2H3,(H,24,27)
InChIKeyJSUCTDFKLMNKJR-UHFFFAOYSA-N
MW406.47 g/mol
LogP4.19
Rot. Bonds6

About 2-[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]sulfanyl-N-(4-hydroxyphenyl)acetamide

2-[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]sulfanyl-N-(4-hydroxyphenyl)acetamide (PubChem CID 122181966) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is 2-[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]sulfanyl-N-(4-hydroxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]sulfanyl-N-(4-hydroxyphenyl)acetamide
PubChem CID122181966
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Name2-[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]sulfanyl-N-(4-hydroxyphenyl)acetamide
SMILESCc1cc(C#N)cc(C)c1Oc1ccnc(SCC(=O)Nc2ccc(O)cc2)n1
InChIInChI=1S/C21H18N4O3S/c1-13-9-15(11-22)10-14(2)20(13)28-19-7-8-23-21(25-19)29-12-18(27)24-16-3-5-17(26)6-4-16/h3-10,26H,12H2,1-2H3,(H,24,27)
InChIKeyJSUCTDFKLMNKJR-UHFFFAOYSA-N
XLogP4.19
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]sulfonyl-N-(3,4-dichlorophenyl)acetamide
CID 122191133
N-(4-cyanophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 17453263
N-(4-chlorophenyl)-2-[4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]sulfonylacetamide
CID 155925044
N-(4-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42091985
2-[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]sulfonyl-N-(2-fluorophenyl)acetamide
CID 122192259
N-(4-cyanophenyl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4856656
N-(3-cyanophenyl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 4798917
2-(4-amino-3-methylphenyl)sulfanyl-N-(4-cyanophenyl)acetamide
CID 79128325
2-[4-(4-chlorophenyl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 19583117
N-(4-butoxyphenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 2175554
N-(4-cyanophenyl)-2-pyridin-2-ylsulfanylacetamide
CID 684468
2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-(4-bromo-3-methylphenyl)acetamide
CID 40695200

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]sulfanyl-N-(4-hydroxyphenyl)acetamide?
The IUPAC name of 2-[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]sulfanyl-N-(4-hydroxyphenyl)acetamide (CID 122181966) is 2-[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]sulfanyl-N-(4-hydroxyphenyl)acetamide.
What is the SMILES notation for 2-[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]sulfanyl-N-(4-hydroxyphenyl)acetamide?
The canonical SMILES for 2-[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]sulfanyl-N-(4-hydroxyphenyl)acetamide is Cc1cc(C#N)cc(C)c1Oc1ccnc(SCC(=O)Nc2ccc(O)cc2)n1.
What is the InChIKey of 2-[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]sulfanyl-N-(4-hydroxyphenyl)acetamide?
The InChIKey is JSUCTDFKLMNKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-13-9-15(11-22)10-14(2)20(13)28-19-7-8-23-21(25-19)29-12-18(27)24-16-3-5-17(26)6-4-16/h3-10,26H,12H2,1-2H3,(H,24,27).
What are the key properties of 2-[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]sulfanyl-N-(4-hydroxyphenyl)acetamide?
2-[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]sulfanyl-N-(4-hydroxyphenyl)acetamide has a molecular weight of 406.47 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]sulfanyl-N-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 122181966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).