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141074-55-7 | 2,4-Pyrimidinediamine, 5-bromo-, 3-oxide
CAS No: 141074-55-7 Catalog No: AG001FTP MDL No:
Product Description
Catalog Number:
AG001FTP
Chemical Name:
2,4-Pyrimidinediamine, 5-bromo-, 3-oxide
CAS Number:
141074-55-7
Molecular Formula:
C4H5BrN4O
Molecular Weight:
205.0127
IUPAC Name:
5-bromo-3-hydroxy-2-iminopyrimidin-4-amine
InChI:
InChI=1S/C4H5BrN4O/c5-2-1-8-4(7)9(10)3(2)6/h1,7,10H,6H2
InChI Key:
AXFGKTGRZLVCSQ-UHFFFAOYSA-N
SMILES:
Brc1cnc([n+](c1N)[O-])N
Properties
Complexity:
233
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
203.965g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
205.015g/mol
Monoisotopic Mass:
203.965g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
85.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.5
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