chempirical

Ethyl 6-amino-1,2-dihydro-2-thioxo-5-pyrimidinecarboxylate

C7H9N3O2SCAS 774-07-2199.23 g/mol

Open in Covalent MOL file
OONSHNHHN
EsterThiol

Properties

Molecular formula
C7H9N3O2S
Molar mass
199.23 g/mol
Exact mass
199.0415 Da
Melting point
260–265 °C
logP
0.35Crippen estimate
Polar surface area
78.8 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
2

Identifiers

CAS number
774-07-2
SMILES
CCOC(=O)c1cnc(S)[nH]c1=N
InChIKey
DKTWKRWWQKVQQB-UHFFFAOYSA-N
InChI
InChI=1S/C7H9N3O2S/c1-2-12-6(11)4-3-9-7(13)10-5(4)8/h3H,2H2,1H3,(H3,8,9,10,13)

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Names and synonyms

4 names
  • 5-Pyrimidinecarboxylic acid, 6-amino-1,2-dihydro-2-thioxo-, ethyl ester
  • 5-Pyrimidinecarboxylic acid, 4-amino-2-mercapto-, ethyl ester
  • 5-Pyrimidinecarboxylic acid, 4-amino-1,2-dihydro-2-thioxo-, ethyl ester
  • NSC 9308

Reactions

Work with Ethyl 6-amino-1,2-dihydro-2-thioxo-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

4-Amino-2-methanethiopyrimidine-5-carboxylic acid ethyl ester776-53-467 % similar Ethyl 3-amino-1H-pyrazole-4-carboxylate6994-25-851 % similar Ethyl 1,2,3,4-tetrahydro-4-oxo-2-thioxo-5-pyrimidinecarboxylate38026-46-949 % similar Ethyl 2,4-dichloro-5-pyrimidinecarboxylate51940-64-846 % similar Ethyl 1,2,3,4-tetrahydro-2,4-dioxo-5-pyrimidinecarboxylate28485-17-845 % similar 2-Chloro-5-(ethoxycarbonyl)pyrimidine89793-12-444 % similar Ethyl 1,6-dihydro-2-(methylthio)-6-oxo-5-pyrimidinecarboxylate53554-29-344 % similar Ethyl 4-chloro-2-(methylthio)-5-pyrimidinecarboxylate5909-24-044 % similar

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

Elsewhere

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