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116218-70-3 | 5-Pyrimidinecarboxylic acid, 4-amino-2-(butylthio)-, ethyl ester
CAS No: 116218-70-3 Catalog No: AG000BYM MDL No:
Product Description
Catalog Number:
AG000BYM
Chemical Name:
5-Pyrimidinecarboxylic acid, 4-amino-2-(butylthio)-, ethyl ester
CAS Number:
116218-70-3
Molecular Formula:
C11H17N3O2S
Molecular Weight:
255.3366
IUPAC Name:
ethyl 4-amino-2-butylsulfanylpyrimidine-5-carboxylate
InChI:
InChI=1S/C11H17N3O2S/c1-3-5-6-17-11-13-7-8(9(12)14-11)10(15)16-4-2/h7H,3-6H2,1-2H3,(H2,12,13,14)
InChI Key:
ZGIWBBOWHHBPTF-UHFFFAOYSA-N
SMILES:
CCCCSc1ncc(c(n1)N)C(=O)OCC
Properties
Complexity:
241
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
255.104g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
255.336g/mol
Monoisotopic Mass:
255.104g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
103A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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