chempirical

2-[(4,6-Dimethyl-2-pyrimidinyl)thio]acetic acid

C8H10N2O2SCAS 55749-30-9198.24 g/mol

Open in Covalent MOL file
NSOOHN
Carboxylic acidSulfide

Properties

Molecular formula
C8H10N2O2S
Molar mass
198.24 g/mol
Exact mass
198.0463 Da
Melting point
112–113 °C
logP
1.27Crippen estimate
Polar surface area
63.1 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
3

Identifiers

CAS number
55749-30-9
SMILES
Cc1cc(C)nc(SCC(=O)O)n1
InChIKey
ZISGTWODACVVLQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H10N2O2S/c1-5-3-6(2)10-8(9-5)13-4-7(11)12/h3H,4H2,1-2H3,(H,11,12)

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Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names
  • 2-[(4,6-Dimethylpyrimidin-2-yl)sulfanyl]acetic acid
  • Acetic acid, 2-[(4,6-dimethyl-2-pyrimidinyl)thio]-
  • Acetic acid, [(4,6-dimethyl-2-pyrimidinyl)thio]-
  • NSC 100732
  • [(4,6-Dimethyl-2-pyrimidinyl)thio]acetic acid
  • 2-[(4,6-Dimethylpyrimidinyl)-2-thio]acetic acid
  • (4,6-Dimethyl-pyrimidin-2-ylsulfanyl)-aceticacid
  • 2-(4,6-Dimethylpyrimidin-2-yl)sulfanylacetic acid

Work with 2-[(4,6-Dimethyl-2-pyrimidinyl)thio]acetic acid

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-[(4-Methyl-2-pyrimidinyl)thio]acetic acid46118-95-069 % similar 2-(2-Pyrimidinylthio)acetic acid88768-45-054 % similar 2-(4-Pyridinylthio)acetic acid10351-19-649 % similar (Phenylthio)acetic acid103-04-844 % similar 3,5-Dimethyl-1H-pyrazole-1-acetic acid16034-49-444 % similar 4,6-Dimethyl-2-(methylthio)pyrimidine14001-64-041 % similar 2-(2-Benzothiazolylthio)acetic acid6295-57-441 % similar 2-[(4,5-Dihydro-5-thioxo-1,3,4-thiadiazol-2-yl)thio]acetic acid53723-88-940 % similar

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

Elsewhere

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