2-[5-chloro-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]-N-(2-phenylethyl)acetamide

C24H23ClN4O4S — CID 168589193

IUPAC2-[5-chloro-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]-N-(2-phenylethyl)acetamide
SMILESCCOc1cc(-c2nc(SC)[nH]c(=O)c2C#N)c(Cl)cc1OCC(=O)NCCc1ccccc1
InChIInChI=1S/C24H23ClN4O4S/c1-3-32-19-11-16(22-17(13-26)23(31)29-24(28-22)34-2)18(25)12-20(19)33-14-21(30)27-10-9-15-7-5-4-6-8-15/h4-8,11-12H,3,9-10,14H2,1-2H3,(H,27,30)(H,28,29,31)
InChIKeyQMZPREQVXWCIMO-UHFFFAOYSA-N
MW498.99 g/mol
LogP3.82
Rot. Bonds10

About 2-[5-chloro-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]-N-(2-phenylethyl)acetamide

2-[5-chloro-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]-N-(2-phenylethyl)acetamide (PubChem CID 168589193) has the molecular formula C24H23ClN4O4S and a molecular weight of 498.99 g/mol. Its IUPAC name is 2-[5-chloro-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[5-chloro-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]-N-(2-phenylethyl)acetamide
PubChem CID168589193
Molecular FormulaC24H23ClN4O4S
Molecular Weight498.99 g/mol
Exact Mass498.11
IUPAC Name2-[5-chloro-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]-N-(2-phenylethyl)acetamide
SMILESCCOc1cc(-c2nc(SC)[nH]c(=O)c2C#N)c(Cl)cc1OCC(=O)NCCc1ccccc1
InChIInChI=1S/C24H23ClN4O4S/c1-3-32-19-11-16(22-17(13-26)23(31)29-24(28-22)34-2)18(25)12-20(19)33-14-21(30)27-10-9-15-7-5-4-6-8-15/h4-8,11-12H,3,9-10,14H2,1-2H3,(H,27,30)(H,28,29,31)
InChIKeyQMZPREQVXWCIMO-UHFFFAOYSA-N
XLogP3.82
TPSA117.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.99
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Related Compounds

2-[5-chloro-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-ethoxyphenoxy]-N-(2-phenylethyl)acetamide
CID 168586212
4-(2-chloro-5-ethoxy-4-propoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589864
2-[5-chloro-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-N-(2-phenylethyl)acetamide
CID 168572489
2-[2-chloro-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-6-ethoxyphenoxy]-N-phenylacetamide
CID 168589154
methyl 2-[5-bromo-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]acetate
CID 168589164
propan-2-yl 2-[5-bromo-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]acetate
CID 168589136
2-[5-chloro-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-ethoxyphenoxy]-N-phenylacetamide
CID 168586167
2-[5-bromo-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-methoxyphenoxy]-N-(2-phenylethyl)acetamide
CID 168586301
4-(2-chloro-4-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588741
4-(2,3-dibromo-4,5-diethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589269
2-[2-chloro-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-6-ethoxyphenoxy]propanoic acid
CID 168589886
2-[2-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl]benzoic acid
CID 168590388

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[5-chloro-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]-N-(2-phenylethyl)acetamide (CID 168589193) is 2-[5-chloro-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[5-chloro-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[5-chloro-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]-N-(2-phenylethyl)acetamide is CCOc1cc(-c2nc(SC)[nH]c(=O)c2C#N)c(Cl)cc1OCC(=O)NCCc1ccccc1.
What is the InChIKey of 2-[5-chloro-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]-N-(2-phenylethyl)acetamide?
The InChIKey is QMZPREQVXWCIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O4S/c1-3-32-19-11-16(22-17(13-26)23(31)29-24(28-22)34-2)18(25)12-20(19)33-14-21(30)27-10-9-15-7-5-4-6-8-15/h4-8,11-12H,3,9-10,14H2,1-2H3,(H,27,30)(H,28,29,31).
What are the key properties of 2-[5-chloro-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]-N-(2-phenylethyl)acetamide?
2-[5-chloro-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]-N-(2-phenylethyl)acetamide has a molecular weight of 498.99 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 168589193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).