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89445-88-5 | 2,4-Pyrimidinediamine, 5-[(4-methyl-8-nitro-6-quinolinyl)methyl]-
CAS No: 89445-88-5 Catalog No: AG0044FE MDL No:
Product Description
Catalog Number:
AG0044FE
Chemical Name:
2,4-Pyrimidinediamine, 5-[(4-methyl-8-nitro-6-quinolinyl)methyl]-
CAS Number:
89445-88-5
Molecular Formula:
C15H14N6O2
Molecular Weight:
310.3107
IUPAC Name:
5-[(4-methyl-8-nitroquinolin-6-yl)methyl]pyrimidine-2,4-diamine
InChI:
InChI=1S/C15H14N6O2/c1-8-2-3-18-13-11(8)5-9(6-12(13)21(22)23)4-10-7-19-15(17)20-14(10)16/h2-3,5-7H,4H2,1H3,(H4,16,17,19,20)
InChI Key:
CCUBNVSZBQUGLD-UHFFFAOYSA-N
SMILES:
Nc1ncc(c(n1)N)Cc1cc2c(C)ccnc2c(c1)[N+](=O)[O-]
Properties
Complexity:
431
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
310.118g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
310.317g/mol
Monoisotopic Mass:
310.118g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
137A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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