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100515-03-5 | 2,4-Pyrimidinediamine, 5-[(3,5-diethoxyphenyl)methyl]-
CAS No: 100515-03-5 Catalog No: AG00027Q MDL No:
Product Description
Catalog Number:
AG00027Q
Chemical Name:
2,4-Pyrimidinediamine, 5-[(3,5-diethoxyphenyl)methyl]-
CAS Number:
100515-03-5
Molecular Formula:
C15H20N4O2
Molecular Weight:
288.3449
IUPAC Name:
5-[(3,5-diethoxyphenyl)methyl]pyrimidine-2,4-diamine
InChI:
InChI=1S/C15H20N4O2/c1-3-20-12-6-10(7-13(8-12)21-4-2)5-11-9-18-15(17)19-14(11)16/h6-9H,3-5H2,1-2H3,(H4,16,17,18,19)
InChI Key:
NYWXRUJDDNLNKN-UHFFFAOYSA-N
SMILES:
CCOc1cc(cc(c1)OCC)Cc1cnc(nc1N)N
Properties
Complexity:
291
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
288.159g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
288.351g/mol
Monoisotopic Mass:
288.159g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
96.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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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