propan-2-yl 2-[5-bromo-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]acetate

C19H20BrN3O5S — CID 168589136

IUPACpropan-2-yl 2-[5-bromo-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]acetate
SMILESCCOc1cc(-c2nc(SC)[nH]c(=O)c2C#N)c(Br)cc1OCC(=O)OC(C)C
InChIInChI=1S/C19H20BrN3O5S/c1-5-26-14-6-11(17-12(8-21)18(25)23-19(22-17)29-4)13(20)7-15(14)27-9-16(24)28-10(2)3/h6-7,10H,5,9H2,1-4H3,(H,22,23,25)
InChIKeyKYLAEYGYBNSTLF-UHFFFAOYSA-N
MW482.36 g/mol
LogP3.52
Rot. Bonds8

About propan-2-yl 2-[5-bromo-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]acetate

propan-2-yl 2-[5-bromo-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]acetate (PubChem CID 168589136) has the molecular formula C19H20BrN3O5S and a molecular weight of 482.36 g/mol. Its IUPAC name is propan-2-yl 2-[5-bromo-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[5-bromo-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]acetate
PubChem CID168589136
Molecular FormulaC19H20BrN3O5S
Molecular Weight482.36 g/mol
Exact Mass481.03
IUPAC Namepropan-2-yl 2-[5-bromo-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]acetate
SMILESCCOc1cc(-c2nc(SC)[nH]c(=O)c2C#N)c(Br)cc1OCC(=O)OC(C)C
InChIInChI=1S/C19H20BrN3O5S/c1-5-26-14-6-11(17-12(8-21)18(25)23-19(22-17)29-4)13(20)7-15(14)27-9-16(24)28-10(2)3/h6-7,10H,5,9H2,1-4H3,(H,22,23,25)
InChIKeyKYLAEYGYBNSTLF-UHFFFAOYSA-N
XLogP3.52
TPSA114.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.36
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

methyl 2-[5-bromo-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]acetate
CID 168589164
4-(2,3-dibromo-4,5-diethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589269
4-(2-bromo-5-propan-2-yloxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588166
4-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587650
4-(2-chloro-5-ethoxy-4-propoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589864
methyl 2-[2-bromo-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-6-ethoxyphenoxy]propanoate
CID 168589160
propan-2-yl 2-[5-bromo-4-[[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate
CID 168572432
2-[5-chloro-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]-N-(2-phenylethyl)acetamide
CID 168589193
4-[3-ethoxy-4-(2-methylpropoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589735
4-(2-bromo-3,4,5-trimethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589054
4-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589318
4-(2-bromo-5-fluoro-4-nitrophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588324

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[5-bromo-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]acetate?
The IUPAC name of propan-2-yl 2-[5-bromo-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]acetate (CID 168589136) is propan-2-yl 2-[5-bromo-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]acetate.
What is the SMILES notation for propan-2-yl 2-[5-bromo-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]acetate?
The canonical SMILES for propan-2-yl 2-[5-bromo-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]acetate is CCOc1cc(-c2nc(SC)[nH]c(=O)c2C#N)c(Br)cc1OCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[5-bromo-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]acetate?
The InChIKey is KYLAEYGYBNSTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O5S/c1-5-26-14-6-11(17-12(8-21)18(25)23-19(22-17)29-4)13(20)7-15(14)27-9-16(24)28-10(2)3/h6-7,10H,5,9H2,1-4H3,(H,22,23,25).
What are the key properties of propan-2-yl 2-[5-bromo-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]acetate?
propan-2-yl 2-[5-bromo-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]acetate has a molecular weight of 482.36 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[5-bromo-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]acetate is sourced from PubChem (CID 168589136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).