ethyl 2-(4-chloro-2-methylsulfonylpyrimidin-5-yl)-3-hydroxy-2-methylpropanoate

C11H15ClN2O5S — CID 176916292

IUPACethyl 2-(4-chloro-2-methylsulfonylpyrimidin-5-yl)-3-hydroxy-2-methylpropanoate
SMILESCCOC(=O)C(C)(CO)c1cnc(S(C)(=O)=O)nc1Cl
InChIInChI=1S/C11H15ClN2O5S/c1-4-19-9(16)11(2,6-15)7-5-13-10(14-8(7)12)20(3,17)18/h5,15H,4,6H2,1-3H3
InChIKeyPIFZLDRVAHCUNO-UHFFFAOYSA-N
MW322.77 g/mol
LogP0.35
Rot. Bonds5

About ethyl 2-(4-chloro-2-methylsulfonylpyrimidin-5-yl)-3-hydroxy-2-methylpropanoate

ethyl 2-(4-chloro-2-methylsulfonylpyrimidin-5-yl)-3-hydroxy-2-methylpropanoate (PubChem CID 176916292) has the molecular formula C11H15ClN2O5S and a molecular weight of 322.77 g/mol. Its IUPAC name is ethyl 2-(4-chloro-2-methylsulfonylpyrimidin-5-yl)-3-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(4-chloro-2-methylsulfonylpyrimidin-5-yl)-3-hydroxy-2-methylpropanoate
PubChem CID176916292
Molecular FormulaC11H15ClN2O5S
Molecular Weight322.77 g/mol
Exact Mass322.04
IUPAC Nameethyl 2-(4-chloro-2-methylsulfonylpyrimidin-5-yl)-3-hydroxy-2-methylpropanoate
SMILESCCOC(=O)C(C)(CO)c1cnc(S(C)(=O)=O)nc1Cl
InChIInChI=1S/C11H15ClN2O5S/c1-4-19-9(16)11(2,6-15)7-5-13-10(14-8(7)12)20(3,17)18/h5,15H,4,6H2,1-3H3
InChIKeyPIFZLDRVAHCUNO-UHFFFAOYSA-N
XLogP0.35
TPSA106.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-(2,4-dichloropyrimidin-5-yl)-2,2-difluoroacetate
CID 163409906
ethyl 5-methyl-2-methylsulfonylpyrimidine-4-carboxylate
CID 167884840
ethyl 1,2-bis(4-chloro-2-methylsulfonylpyrimidin-5-yl)cyclopropane-1-carboxylate
CID 175212031
(2S,3R)-1-[tert-butyl(dimethyl)silyl]oxy-2-(4-chloro-2-methylsulfonylpyrimidin-5-yl)-2,5-dimethylhex-5-en-3-ol
CID 176916288
2-(4-chloro-2-methylsulfonylpyrimidin-5-yl)ethanamine
CID 83852624
ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 2-methylsulfonylpyrimidine-5-carboxylate
CID 157385640
ethyl 2-(2-chloropyrimidin-4-yl)-2-methylpropanoate
CID 88573880
ethyl 2-methyl-2-(4-methylsulfonylphenyl)sulfonylpropanoate
CID 67324129
4-chloro-2-methylsulfonyl-5-phenylpyrimidine
CID 24903705
ethyl 2-(5-chloropyrimidin-2-yl)-2-cyanopropanoate
CID 104572337
ethyl 2,2-bis(sulfanyl)propanoate
CID 88516276
diethyl 2-(2-chloro-5-fluoropyrimidin-4-yl)-2-methylpropanedioate
CID 86725111

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chloro-2-methylsulfonylpyrimidin-5-yl)-3-hydroxy-2-methylpropanoate?
The IUPAC name of ethyl 2-(4-chloro-2-methylsulfonylpyrimidin-5-yl)-3-hydroxy-2-methylpropanoate (CID 176916292) is ethyl 2-(4-chloro-2-methylsulfonylpyrimidin-5-yl)-3-hydroxy-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(4-chloro-2-methylsulfonylpyrimidin-5-yl)-3-hydroxy-2-methylpropanoate?
The canonical SMILES for ethyl 2-(4-chloro-2-methylsulfonylpyrimidin-5-yl)-3-hydroxy-2-methylpropanoate is CCOC(=O)C(C)(CO)c1cnc(S(C)(=O)=O)nc1Cl.
What is the InChIKey of ethyl 2-(4-chloro-2-methylsulfonylpyrimidin-5-yl)-3-hydroxy-2-methylpropanoate?
The InChIKey is PIFZLDRVAHCUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O5S/c1-4-19-9(16)11(2,6-15)7-5-13-10(14-8(7)12)20(3,17)18/h5,15H,4,6H2,1-3H3.
What are the key properties of ethyl 2-(4-chloro-2-methylsulfonylpyrimidin-5-yl)-3-hydroxy-2-methylpropanoate?
ethyl 2-(4-chloro-2-methylsulfonylpyrimidin-5-yl)-3-hydroxy-2-methylpropanoate has a molecular weight of 322.77 g/mol, XLogP of 0.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chloro-2-methylsulfonylpyrimidin-5-yl)-3-hydroxy-2-methylpropanoate is sourced from PubChem (CID 176916292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).