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CAS Number: 76360-82-2
ethyl 4-(methylamino)-2-(methylthio)pyrimidine-5-carboxylate

Structure

ethyl 4-(methylamino)-2-(methylthio)pyrimidine-5-carboxylate
Name: ethyl 4-(methylamino)-2-(methylthio)pyrimidine-5-carboxylate
Synonyms:
General Information
Product Number: 76360822
CAS Registry Number: 76360-82-2
Name:
        5-​Pyrimidinecarboxylic acid, 4-​(methylamino)​-​2-​(methylthio)​-​, ethyl ester
        4-​(Methylamino)​-​2-​(methylsulfanyl)​pyrimidine-​5-​carboxylic acid ethyl ester; 4-​Methylamino-​2-​methylthiopyrimidine​-​5-​carboxylic acid ethyl ester; Ethyl 4-​(methylamino)​-​2-​(methylthio)​pyrimidine-​5-​carboxylate; NSC 165300 
 
Chemical Formula: C9H13N3O2S
Exact Mass: 227.07
Molecular Weight: 227.28
m/z: 227.07 (100.0%), 228.08 (10.0%), 229.07 (4.6%), 228.07 (1.9%)
Elemental Analysis: C, 47.56; H, 5.77; N, 18.49; O, 14.08; S, 14.11
 
InChI: InChI=1S/C9H13N3O2S/c1-4-14-8(13)6-5-11-9(15-3)12-7(6)10-2/h5H,4H2,1-3H3,(H,10,11,12)
InChIKey: VDDZMXQAZJMGPK-UHFFFAOYSA-N
Canonical SMILES : CCOC(=O)C1=CN=C(N=C1NC)SC
 
Thermal Properties Value Condition Note
Melting Point 91-93 °C   (3)CAS

Specification

98%

References
  1. (1) Choi, Hwan Geun; Journal of Medicinal Chemistry 2010, V53(15), P5439-5448 CAPLUS
  2. (2) Hisamichi, Hiroyuki; Bioorganic & Medicinal Chemistry 2005, V13(16), P4936-4951 CAPLUS
  3. (3) Klutchko, Sylvester R.; Journal of Medicinal Chemistry 1998, V41(17), P3276-3292 CAPLUS
  4. (4) Goldstein, David M.; Journal of Medicinal Chemistry 2011, V54(7), P2255-2265 CAPLUS
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