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

C22H19ClN4O4S — CID 168589154

IUPAC2-[2-chloro-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-6-ethoxyphenoxy]-N-phenylacetamide
SMILESCCOc1cc(-c2nc(SC)[nH]c(=O)c2C#N)cc(Cl)c1OCC(=O)Nc1ccccc1
InChIInChI=1S/C22H19ClN4O4S/c1-3-30-17-10-13(19-15(11-24)21(29)27-22(26-19)32-2)9-16(23)20(17)31-12-18(28)25-14-7-5-4-6-8-14/h4-10H,3,12H2,1-2H3,(H,25,28)(H,26,27,29)
InChIKeyQQMQXFGPYPYZMG-UHFFFAOYSA-N
MW470.94 g/mol
LogP4.10
Rot. Bonds8

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

2-[2-chloro-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-6-ethoxyphenoxy]-N-phenylacetamide (PubChem CID 168589154) has the molecular formula C22H19ClN4O4S and a molecular weight of 470.94 g/mol. Its IUPAC name is 2-[2-chloro-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-6-ethoxyphenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[2-chloro-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-6-ethoxyphenoxy]-N-phenylacetamide
PubChem CID168589154
Molecular FormulaC22H19ClN4O4S
Molecular Weight470.94 g/mol
Exact Mass470.08
IUPAC Name2-[2-chloro-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-6-ethoxyphenoxy]-N-phenylacetamide
SMILESCCOc1cc(-c2nc(SC)[nH]c(=O)c2C#N)cc(Cl)c1OCC(=O)Nc1ccccc1
InChIInChI=1S/C22H19ClN4O4S/c1-3-30-17-10-13(19-15(11-24)21(29)27-22(26-19)32-2)9-16(23)20(17)31-12-18(28)25-14-7-5-4-6-8-14/h4-10H,3,12H2,1-2H3,(H,25,28)(H,26,27,29)
InChIKeyQQMQXFGPYPYZMG-UHFFFAOYSA-N
XLogP4.10
TPSA117.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.94
LogP ≤ 54.10
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-[2-chloro-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-6-ethoxyphenoxy]-N-phenylacetamide
CID 168586173
2-[2-chloro-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-6-ethoxyphenoxy]propanoic acid
CID 168589886
4-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589331
2-[5-chloro-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]-N-(2-phenylethyl)acetamide
CID 168589193
methyl 2-[[2-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenoxy]acetyl]amino]benzoate
CID 168589144
2-[5-chloro-4-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-2-ethoxyphenoxy]-N-phenylacetamide
CID 168586167
methyl 2-[2-bromo-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-6-ethoxyphenoxy]propanoate
CID 168589160
4-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589318
4-[3-ethoxy-4-(2-methylpropoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589735
4-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589244
methyl 2-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenoxy]acetate
CID 168589932
4-(3-bromo-5-chloro-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589941

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-6-ethoxyphenoxy]-N-phenylacetamide?
The IUPAC name of 2-[2-chloro-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-6-ethoxyphenoxy]-N-phenylacetamide (CID 168589154) is 2-[2-chloro-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-6-ethoxyphenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[2-chloro-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-6-ethoxyphenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[2-chloro-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-6-ethoxyphenoxy]-N-phenylacetamide is CCOc1cc(-c2nc(SC)[nH]c(=O)c2C#N)cc(Cl)c1OCC(=O)Nc1ccccc1.
What is the InChIKey of 2-[2-chloro-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-6-ethoxyphenoxy]-N-phenylacetamide?
The InChIKey is QQMQXFGPYPYZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O4S/c1-3-30-17-10-13(19-15(11-24)21(29)27-22(26-19)32-2)9-16(23)20(17)31-12-18(28)25-14-7-5-4-6-8-14/h4-10H,3,12H2,1-2H3,(H,25,28)(H,26,27,29).
What are the key properties of 2-[2-chloro-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-6-ethoxyphenoxy]-N-phenylacetamide?
2-[2-chloro-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-6-ethoxyphenoxy]-N-phenylacetamide has a molecular weight of 470.94 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-6-ethoxyphenoxy]-N-phenylacetamide is sourced from PubChem (CID 168589154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).