chempirical

Ethyl 2-(methylthio)pyrimidine-5-carboxylate

C8H10N2O2SCAS 73781-88-1198.24 g/mol

Open in Covalent MOL file
OONNS
EsterSulfide

Properties

Molecular formula
C8H10N2O2S
Molar mass
198.24 g/mol
Exact mass
198.0463 Da
logP
1.38Crippen estimate
Polar surface area
52.1 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
3

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
73781-88-1
SMILES
CCOC(=O)C1=CN=C(N=C1)SC
InChIKey
LVNRRUKCFUSBDL-UHFFFAOYSA-N
InChI
InChI=1S/C8H10N2O2S/c1-3-12-7(11)6-4-9-8(13-2)10-5-6/h4-5H,3H2,1-2H3

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Names and synonyms

1 names
  • 2-(Methylthio)-5-pyrimidinecarboxylic acid ethyl ester

Work with Ethyl 2-(methylthio)pyrimidine-5-carboxylate

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

2-Chloro-5-(ethoxycarbonyl)pyrimidine89793-12-464 % similar Ethyl-2-methylthio-4-methyl-5-pyrimidine carboxylate7234-25-562 % similar Ethyl 1,6-dihydro-2-(methylthio)-6-oxo-5-pyrimidinecarboxylate53554-29-360 % similar Ethyl 4-chloro-2-(methylthio)-5-pyrimidinecarboxylate5909-24-060 % similar 5,5′-Diethyl [2,2′-bipyridine]-5,5′-dicarboxylate1762-46-558 % similar Ethyl 2-(trifluoromethyl)pyrimidine-5-carboxylate304693-64-957 % similar 2,5-Pyridinedicarboxylic acid diethyl ester5552-44-356 % similar Ethyl 6-methylnicotinate21684-59-355 % similar

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

Same formula

2-[(4,6-Dimethyl-2-pyrimidinyl)thio]acetic acid55749-30-9

Elsewhere

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