4-Amino-2-methanethiopyrimidine-5-carboxylic acid ethyl ester

C8H11N3O2SCAS 776-53-4213.25 g/mol

Open in Covalent MOL file
OONSNHHN
EsterSulfide

Properties

Molecular formula
C8H11N3O2S
Molar mass
213.25 g/mol
Exact mass
213.0572 Da
Melting point
127–128 °C
logP
0.79Crippen estimate
Polar surface area
78.8 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 38 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, P501

Identifiers

CAS number
776-53-4
SMILES
CCOC(=O)c1cnc(SC)[nH]c1=N
InChIKey
QINRQIZOBCQKAZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H11N3O2S/c1-3-13-7(12)5-4-10-8(14-2)11-6(5)9/h4H,3H2,1-2H3,(H2,9,10,11)

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Names and synonyms

4 names
  • 5-Pyrimidinecarboxylic acid, 4-amino-2-(methylthio)-, ethyl ester
  • Ethyl 4-amino-2-(methylthio)pyrimidine-5-carboxylate
  • NSC 9310
  • Ethyl 4-amino-2-methylsulfanyl-5-pyrimidinecarboxylate

Work with 4-Amino-2-methanethiopyrimidine-5-carboxylic acid ethyl ester

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 6-amino-1,2-dihydro-2-thioxo-5-pyrimidinecarboxylate774-07-267 % similar Ethyl-2-methylthio-4-methyl-5-pyrimidine carboxylate7234-25-553 % similar Ethyl 4-hydroxy-2-(methylsulfanyl)-5-pyrimidinecarboxylate53554-29-352 % similar 4-Chloro-2-(methylthio)pyrimidine-5-carboxylic acid ethyl ester5909-24-052 % similar Ethyl 3-amino-1H-pyrazole-4-carboxylate6994-25-850 % similar Ethyl 2-(methylthio)pyrimidine-5-carboxylate73781-88-150 % similar Ethyl 4-[[(3-chloro-4-methoxyphenyl)methyl]amino]-2-(methylthio)-5-pyrimidinecarboxylate330785-81-449 % similar Ethyl 4-hydroxy-2-methylpyrimidine-5-carboxylate53135-24-349 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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