5-Chloro-2-(methylthio)-4-pyrimidinecarboxylic Acid Methyl Ester - CAS 79686-03-6
Catalog: |
BB062388 |
Product Name: |
5-Chloro-2-(methylthio)-4-pyrimidinecarboxylic Acid Methyl Ester |
CAS: |
79686-03-6 |
Synonyms: |
Methyl 5-Chloro-2-methylthiopyrimidine-4-carboxylate |
IUPAC Name: | methyl 5-chloro-2-methylsulfanylpyrimidine-4-carboxylate |
Description: | 5-Chloro-2-(methylthio)-4-pyrimidinecarboxylic Acid Methyl Ester is a synthetic intermediate in the preparation of GSK3β inhibitors and non-nucleoside reverse transcriptase inhibitors for treating HIV infection. |
Molecular Weight: | 218.66 |
Molecular Formula: | C7H7ClN2O2S |
Canonical SMILES: | COC(=O)C1=NC(=NC=C1Cl)SC |
InChI: | InChI=1S/C7H7ClN2O2S/c1-12-6(11)5-4(8)3-9-7(10-5)13-2/h3H,1-2H3 |
InChI Key: | PSBLUGJWGGDSKM-UHFFFAOYSA-N |
References: | Eller, G.A., et al. Molecules., 12, 60 (2007); Majeed. A.J., et al. Tetrahedron., 45, 993 (1989). |
Complexity: | 193 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 217.9916763 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 217.9916763 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 77.4Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.9 |
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