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126596-45-0 | Pyrido[2,3-d]pyrimidine-5-carboxylic acid, 3,4-dihydro-3,7-dimethyl-4-oxo-2-(2-propen-1-ylthio)-, ethyl ester
CAS No: 126596-45-0 Catalog No: AG000SZO MDL No:
Product Description
Catalog Number:
AG000SZO
Chemical Name:
Pyrido[2,3-d]pyrimidine-5-carboxylic acid, 3,4-dihydro-3,7-dimethyl-4-oxo-2-(2-propen-1-ylthio)-, ethyl ester
CAS Number:
126596-45-0
Molecular Formula:
C15H17N3O3S
Molecular Weight:
319.3788
IUPAC Name:
ethyl 3,7-dimethyl-4-oxo-2-prop-2-enylsulfanylpyrido[2,3-d]pyrimidine-5-carboxylate
InChI:
InChI=1S/C15H17N3O3S/c1-5-7-22-15-17-12-11(13(19)18(15)4)10(8-9(3)16-12)14(20)21-6-2/h5,8H,1,6-7H2,2-4H3
InChI Key:
BLEBCMJGSNWUPW-UHFFFAOYSA-N
SMILES:
C=CCSc1nc2nc(C)cc(c2c(=O)n1C)C(=O)OCC
Properties
Complexity:
494
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
319.099g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
319.379g/mol
Monoisotopic Mass:
319.099g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
97.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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