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87693-90-1 | 5-Pyrimidinecarboxylicacid, 1,4-dihydro-6-(methylthio)-4-oxo-2-phenyl-, methyl ester
CAS No: 87693-90-1 Catalog No: AG004K7P MDL No:MFCD00067842
Product Description
Catalog Number:
AG004K7P
Chemical Name:
5-Pyrimidinecarboxylicacid, 1,4-dihydro-6-(methylthio)-4-oxo-2-phenyl-, methyl ester
CAS Number:
87693-90-1
Molecular Formula:
C13H12N2O3S
Molecular Weight:
276.3110
MDL Number:
MFCD00067842
IUPAC Name:
methyl 4-methylsulfanyl-6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate
InChI:
InChI=1S/C13H12N2O3S/c1-18-13(17)9-11(16)14-10(15-12(9)19-2)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,14,15,16)
InChI Key:
DUFVWIHMRDQMJJ-UHFFFAOYSA-N
SMILES:
COC(=O)c1c(SC)nc([nH]c1=O)c1ccccc1
Properties
Complexity:
451
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
276.057g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
276.31g/mol
Monoisotopic Mass:
276.057g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
93.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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