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100515-04-6 | 2,4-Pyrimidinediamine, 5-[(3,5-dimethylphenyl)methyl]-
CAS No: 100515-04-6 Catalog No: AG00027P MDL No:
Product Description
Catalog Number:
AG00027P
Chemical Name:
2,4-Pyrimidinediamine, 5-[(3,5-dimethylphenyl)methyl]-
CAS Number:
100515-04-6
Molecular Formula:
C13H16N4
Molecular Weight:
228.2929
IUPAC Name:
5-[(3,5-dimethylphenyl)methyl]pyrimidine-2,4-diamine
InChI:
InChI=1S/C13H16N4/c1-8-3-9(2)5-10(4-8)6-11-7-16-13(15)17-12(11)14/h3-5,7H,6H2,1-2H3,(H4,14,15,16,17)
InChI Key:
RJRSBERDOBVYQI-UHFFFAOYSA-N
SMILES:
Cc1cc(cc(c1)C)Cc1cnc(nc1N)N
Properties
Complexity:
236
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
228.137g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
228.299g/mol
Monoisotopic Mass:
228.137g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
77.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
Literature
| Title | Journal |
|---|---|
| Adaptive neuro-fuzzy inference system: an instant and architecture-free predictor for improved QSAR studies. | Journal of medicinal chemistry 20010816 |
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