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1255574-50-5 | Pyrido[4,3-d]pyrimidine-6(5H)-carboxylic acid, 7,8-dihydro-2-(methylsulfonyl)-, phenylmethyl ester
CAS No: 1255574-50-5 Catalog No: AG000NUC MDL No:MFCD17214285
Product Description
Catalog Number:
AG000NUC
Chemical Name:
Pyrido[4,3-d]pyrimidine-6(5H)-carboxylic acid, 7,8-dihydro-2-(methylsulfonyl)-, phenylmethyl ester
CAS Number:
1255574-50-5
Molecular Formula:
C16H17N3O4S
Molecular Weight:
347.3889
MDL Number:
MFCD17214285
IUPAC Name:
benzyl 2-methylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
InChI:
InChI=1S/C16H17N3O4S/c1-24(21,22)15-17-9-13-10-19(8-7-14(13)18-15)16(20)23-11-12-5-3-2-4-6-12/h2-6,9H,7-8,10-11H2,1H3
InChI Key:
FBQBCIHJTIFYEW-UHFFFAOYSA-N
SMILES:
O=C(N1CCc2c(C1)cnc(n2)S(=O)(=O)C)OCc1ccccc1
Properties
Complexity:
542
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
347.094g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
347.389g/mol
Monoisotopic Mass:
347.094g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
97.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1
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