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80149-79-7 | 2,4-Pyrimidinediamine, 6-(4-methyl-1-piperazinyl)-, 3-oxide
CAS No: 80149-79-7 Catalog No: AG0054MG MDL No:
Product Description
Catalog Number:
AG0054MG
Chemical Name:
2,4-Pyrimidinediamine, 6-(4-methyl-1-piperazinyl)-, 3-oxide
CAS Number:
80149-79-7
Molecular Formula:
C9H16N6O
Molecular Weight:
224.2629
IUPAC Name:
3-hydroxy-2-imino-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine
InChI:
InChI=1S/C9H16N6O/c1-13-2-4-14(5-3-13)8-6-7(10)15(16)9(11)12-8/h6,11,16H,2-5,10H2,1H3
InChI Key:
AJVXORIUPJGFTR-UHFFFAOYSA-N
SMILES:
CN1CCN(CC1)c1cc(N)[n+](c(n1)N)[O-]
Properties
Complexity:
355
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
224.139g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
224.268g/mol
Monoisotopic Mass:
224.139g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
92.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2
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