chempirical

Ethyl 4-chloro-2-(methylthio)-5-pyrimidinecarboxylate

C8H9ClN2O2SCAS 5909-24-0232.68 g/mol

Open in Covalent MOL file
OONSNCl
Aryl halideEsterSulfide

Properties

Molecular formula
C8H9ClN2O2S
Molar mass
232.68 g/mol
Exact mass
232.0073 Da
Melting point
59–61 °C
Boiling point
143 °C (at 0.8 Torr)
logP
2.03Crippen estimate
Polar surface area
52.1 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
3

Identifiers

CAS number
5909-24-0
SMILES
CCOC(=O)c1cnc(SC)nc1Cl
InChIKey
SNNHLSHDDGJVDM-UHFFFAOYSA-N
InChI
InChI=1S/C8H9ClN2O2S/c1-3-13-7(12)5-4-10-8(14-2)11-6(5)9/h4H,3H2,1-2H3

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Names and synonyms

12 names
  • 5-Pyrimidinecarboxylic acid, 4-chloro-2-(methylthio)-, ethyl ester
  • 4-Chloro-5-carbethoxy-2-methylthiopyrimidine
  • 4-Chloro-2-methanethiopyrimidine-5-carboxylic acid ethyl ester
  • 4-Chloro-2-methanesulfanylpyrimidine-5-carboxylic acid ethyl ester
  • 4-Chloro-5-ethoxycarbonyl-2-methylthiopyrimidine
  • NSC 123534
  • 4-Chloro-2-methylsulfanylpyrimidine-5-carboxylic acid ethyl ester
  • 2-Methylthio-4-chloro-5-ethoxycarbonylpyrimidine
  • Ethyl 4-chloro-2-methylsulfanyl-5-pyrimidinecarboxylate
  • 4-Chloro-2-(methylthio)-5-pyrimidinecarboxylic acid ethyl ester
  • 4-Chloro-2-methylthio-5-carbethoxypyrimidine
  • 4-Chloro-2-(methylthio)pyrimidin-5-carboxylic acid ethyl ester

Work with Ethyl 4-chloro-2-(methylthio)-5-pyrimidinecarboxylate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl 2,4-dichloro-5-pyrimidinecarboxylate51940-64-869 % similar Ethyl 1,6-dihydro-2-(methylthio)-6-oxo-5-pyrimidinecarboxylate53554-29-369 % similar 4-Amino-2-methanethiopyrimidine-5-carboxylic acid ethyl ester776-53-452 % similar Ethyl 2-chloro-5-fluoro-3-pyridinecarboxylate139911-30-151 % similar Ethyl 4-chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate144927-57-151 % similar Ethyl 1,2,3,4-tetrahydro-2,4-dioxo-5-pyrimidinecarboxylate28485-17-847 % similar 2-Chloro-5-(ethoxycarbonyl)pyrimidine89793-12-447 % similar Ethyl o-chlorobenzoate7335-25-346 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Idra 2122503-72-6

Elsewhere

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