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1255701-57-5 | 5-Pyrimidinecarboxylic acid, 4-[2-[[(1,1-dimethylethoxy)carbonyl]methylamino]-1-phenylethoxy]-2-(methylthio)-, ethyl ester
CAS No: 1255701-57-5 Catalog No: AG000NWI MDL No:
Product Description
Catalog Number:
AG000NWI
Chemical Name:
5-Pyrimidinecarboxylic acid, 4-[2-[[(1,1-dimethylethoxy)carbonyl]methylamino]-1-phenylethoxy]-2-(methylthio)-, ethyl ester
CAS Number:
1255701-57-5
Molecular Formula:
C22H29N3O5S
Molecular Weight:
447.5478
IUPAC Name:
ethyl 4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylethoxy]-2-methylsulfanylpyrimidine-5-carboxylate
InChI:
InChI=1S/C22H29N3O5S/c1-7-28-19(26)16-13-23-20(31-6)24-18(16)29-17(15-11-9-8-10-12-15)14-25(5)21(27)30-22(2,3)4/h8-13,17H,7,14H2,1-6H3
InChI Key:
IWJCEQCZQYSOOH-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1cnc(nc1OC(c1ccccc1)CNCC(=O)OC(C)(C)C)SC
Properties
Complexity:
580
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
447.183g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
447.55g/mol
Monoisotopic Mass:
447.183g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
116A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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