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100973-67-9 | 5-Pyrimidinecarboxylic acid, 2-(methylthio)-4-[(phenylmethyl)amino]-, ethyl ester
CAS No: 100973-67-9 Catalog No: AG0003D3 MDL No:
Product Description
Catalog Number:
AG0003D3
Chemical Name:
5-Pyrimidinecarboxylic acid, 2-(methylthio)-4-[(phenylmethyl)amino]-, ethyl ester
CAS Number:
100973-67-9
Molecular Formula:
C15H17N3O2S
Molecular Weight:
303.3794
IUPAC Name:
ethyl 4-(benzylamino)-2-methylsulfanylpyrimidine-5-carboxylate
InChI:
InChI=1S/C15H17N3O2S/c1-3-20-14(19)12-10-17-15(21-2)18-13(12)16-9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H,16,17,18)
InChI Key:
JUVBOQHAEZDXDP-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1cnc(nc1NCc1ccccc1)SC
NSC Number:
165308
Properties
Complexity:
324
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
303.104g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
303.38g/mol
Monoisotopic Mass:
303.104g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
89.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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