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

Technical Data

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:	77.4Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9