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127116-64-7 | 2,4-Pyrimidinediamine, 5-nitro-6-(phenylmethoxy)-
CAS No: 127116-64-7 Catalog No: AG000WOT MDL No:
Product Description
Catalog Number:
AG000WOT
Chemical Name:
2,4-Pyrimidinediamine, 5-nitro-6-(phenylmethoxy)-
CAS Number:
127116-64-7
Molecular Formula:
C11H11N5O3
Molecular Weight:
261.2367
IUPAC Name:
5-nitro-6-phenylmethoxypyrimidine-2,4-diamine
InChI:
InChI=1S/C11H11N5O3/c12-9-8(16(17)18)10(15-11(13)14-9)19-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,12,13,14,15)
InChI Key:
VLVHHGNPHBVEIG-UHFFFAOYSA-N
SMILES:
Nc1nc(OCc2ccccc2)c(c(n1)N)[N+](=O)[O-]
Properties
Complexity:
305
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
261.086g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
261.241g/mol
Monoisotopic Mass:
261.086g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
133A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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