methyl 4-[2-[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenoxy]ethoxy]benzoate

C22H19N3O5S — CID 168588627

IUPACmethyl 4-[2-[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenoxy]ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCOc2cccc(-c3nc(SC)[nH]c(=O)c3C#N)c2)cc1
InChIInChI=1S/C22H19N3O5S/c1-28-21(27)14-6-8-16(9-7-14)29-10-11-30-17-5-3-4-15(12-17)19-18(13-23)20(26)25-22(24-19)31-2/h3-9,12H,10-11H2,1-2H3,(H,24,25,26)
InChIKeyFQJGDWJDRDBMIN-UHFFFAOYSA-N
MW437.48 g/mol
LogP3.27
Rot. Bonds8

About methyl 4-[2-[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenoxy]ethoxy]benzoate

methyl 4-[2-[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenoxy]ethoxy]benzoate (PubChem CID 168588627) has the molecular formula C22H19N3O5S and a molecular weight of 437.48 g/mol. Its IUPAC name is methyl 4-[2-[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenoxy]ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenoxy]ethoxy]benzoate
PubChem CID168588627
Molecular FormulaC22H19N3O5S
Molecular Weight437.48 g/mol
Exact Mass437.10
IUPAC Namemethyl 4-[2-[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenoxy]ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCOc2cccc(-c3nc(SC)[nH]c(=O)c3C#N)c2)cc1
InChIInChI=1S/C22H19N3O5S/c1-28-21(27)14-6-8-16(9-7-14)29-10-11-30-17-5-3-4-15(12-17)19-18(13-23)20(26)25-22(24-19)31-2/h3-9,12H,10-11H2,1-2H3,(H,24,25,26)
InChIKeyFQJGDWJDRDBMIN-UHFFFAOYSA-N
XLogP3.27
TPSA114.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2-bromoethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588743
4-[3-(3-methylbutoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588149
4-[3-(cyanomethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588095
ethyl 2-[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenoxy]acetate
CID 168588098
methyl 4-[3-[3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenoxy]propoxy]benzoate
CID 169395668
4-[3-(4-fluorophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590161
methyl 4-[2-[3-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenoxy]ethoxy]benzoate
CID 168571921
4-[3-[(4-chlorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590315
4-[4-(3-methoxypropoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590153
[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl] furan-2-carboxylate
CID 168589613
[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenyl] cyclopropanecarboxylate
CID 168589611
2-methylsulfanyl-6-oxo-4-[3-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]-1H-pyrimidine-5-carbonitrile
CID 168587848

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenoxy]ethoxy]benzoate?
The IUPAC name of methyl 4-[2-[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenoxy]ethoxy]benzoate (CID 168588627) is methyl 4-[2-[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenoxy]ethoxy]benzoate.
What is the SMILES notation for methyl 4-[2-[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenoxy]ethoxy]benzoate?
The canonical SMILES for methyl 4-[2-[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenoxy]ethoxy]benzoate is COC(=O)c1ccc(OCCOc2cccc(-c3nc(SC)[nH]c(=O)c3C#N)c2)cc1.
What is the InChIKey of methyl 4-[2-[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenoxy]ethoxy]benzoate?
The InChIKey is FQJGDWJDRDBMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5S/c1-28-21(27)14-6-8-16(9-7-14)29-10-11-30-17-5-3-4-15(12-17)19-18(13-23)20(26)25-22(24-19)31-2/h3-9,12H,10-11H2,1-2H3,(H,24,25,26).
What are the key properties of methyl 4-[2-[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenoxy]ethoxy]benzoate?
methyl 4-[2-[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenoxy]ethoxy]benzoate has a molecular weight of 437.48 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[3-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)phenoxy]ethoxy]benzoate is sourced from PubChem (CID 168588627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).