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

C18H18BrN3O5S — CID 168589160

IUPACmethyl 2-[2-bromo-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-6-ethoxyphenoxy]propanoate
SMILESCCOc1cc(-c2nc(SC)[nH]c(=O)c2C#N)cc(Br)c1OC(C)C(=O)OC
InChIInChI=1S/C18H18BrN3O5S/c1-5-26-13-7-10(6-12(19)15(13)27-9(2)17(24)25-3)14-11(8-20)16(23)22-18(21-14)28-4/h6-7,9H,5H2,1-4H3,(H,21,22,23)
InChIKeyCOBBKCXRHUTXFT-UHFFFAOYSA-N
MW468.33 g/mol
LogP3.13
Rot. Bonds7

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

methyl 2-[2-bromo-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-6-ethoxyphenoxy]propanoate (PubChem CID 168589160) has the molecular formula C18H18BrN3O5S and a molecular weight of 468.33 g/mol. Its IUPAC name is methyl 2-[2-bromo-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-6-ethoxyphenoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[2-bromo-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-6-ethoxyphenoxy]propanoate
PubChem CID168589160
Molecular FormulaC18H18BrN3O5S
Molecular Weight468.33 g/mol
Exact Mass467.02
IUPAC Namemethyl 2-[2-bromo-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-6-ethoxyphenoxy]propanoate
SMILESCCOc1cc(-c2nc(SC)[nH]c(=O)c2C#N)cc(Br)c1OC(C)C(=O)OC
InChIInChI=1S/C18H18BrN3O5S/c1-5-26-13-7-10(6-12(19)15(13)27-9(2)17(24)25-3)14-11(8-20)16(23)22-18(21-14)28-4/h6-7,9H,5H2,1-4H3,(H,21,22,23)
InChIKeyCOBBKCXRHUTXFT-UHFFFAOYSA-N
XLogP3.13
TPSA114.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.33
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[2-bromo-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-6-ethoxyphenoxy]propanoate with MolForge

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Related Compounds

2-[2-chloro-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-6-ethoxyphenoxy]propanoic acid
CID 168589886
4-(3-bromo-4-butoxy-5-ethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589318
4-(3-bromo-5-fluoro-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588855
methyl 2-[5-bromo-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]acetate
CID 168589164
4-(3-bromo-5-chloro-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589941
4-(2,3-dibromo-4,5-diethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589269
propan-2-yl 2-[5-bromo-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenoxy]acetate
CID 168589136
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
4-(4-bromonaphthalen-2-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588926
2-[2-chloro-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-6-ethoxyphenoxy]-N-phenylacetamide
CID 168589154
[5-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-ethoxyphenyl]methyl acetate
CID 168589820

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-bromo-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-6-ethoxyphenoxy]propanoate?
The IUPAC name of methyl 2-[2-bromo-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-6-ethoxyphenoxy]propanoate (CID 168589160) is methyl 2-[2-bromo-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-6-ethoxyphenoxy]propanoate.
What is the SMILES notation for methyl 2-[2-bromo-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-6-ethoxyphenoxy]propanoate?
The canonical SMILES for methyl 2-[2-bromo-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-6-ethoxyphenoxy]propanoate is CCOc1cc(-c2nc(SC)[nH]c(=O)c2C#N)cc(Br)c1OC(C)C(=O)OC.
What is the InChIKey of methyl 2-[2-bromo-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-6-ethoxyphenoxy]propanoate?
The InChIKey is COBBKCXRHUTXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O5S/c1-5-26-13-7-10(6-12(19)15(13)27-9(2)17(24)25-3)14-11(8-20)16(23)22-18(21-14)28-4/h6-7,9H,5H2,1-4H3,(H,21,22,23).
What are the key properties of methyl 2-[2-bromo-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-6-ethoxyphenoxy]propanoate?
methyl 2-[2-bromo-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-6-ethoxyphenoxy]propanoate has a molecular weight of 468.33 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-bromo-4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-6-ethoxyphenoxy]propanoate is sourced from PubChem (CID 168589160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).