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1226776-86-8 | Pyrido[3,4-d]pyrimidine-7(6H)-carboxylic acid, 5,8-dihydro-2-(methylthio)-, 1,1-dimethylethyl ester
CAS No: 1226776-86-8 Catalog No: AG0017LI MDL No:
Product Description
Catalog Number:
AG0017LI
Chemical Name:
Pyrido[3,4-d]pyrimidine-7(6H)-carboxylic acid, 5,8-dihydro-2-(methylthio)-, 1,1-dimethylethyl ester
CAS Number:
1226776-86-8
Molecular Formula:
C13H19N3O2S
Molecular Weight:
281.3739
IUPAC Name:
tert-butyl 2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
InChI:
InChI=1S/C13H19N3O2S/c1-13(2,3)18-12(17)16-6-5-9-7-14-11(19-4)15-10(9)8-16/h7H,5-6,8H2,1-4H3
InChI Key:
MIFDGRIXSGMZSV-UHFFFAOYSA-N
SMILES:
CSc1ncc2c(n1)CN(CC2)C(=O)OC(C)(C)C
Properties
Complexity:
332
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
281.12g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
281.374g/mol
Monoisotopic Mass:
281.12g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
80.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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