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87739-76-2 | 1,3,5-Triazine-2,4-diamine, 1-(3-ethylphenyl)-1,6-dihydro-6,6-dimethyl-
CAS No: 87739-76-2 Catalog No: AG004G7E MDL No:
Product Description
Catalog Number:
AG004G7E
Chemical Name:
1,3,5-Triazine-2,4-diamine, 1-(3-ethylphenyl)-1,6-dihydro-6,6-dimethyl-
CAS Number:
87739-76-2
Molecular Formula:
C13H19N5
Molecular Weight:
245.3235
IUPAC Name:
1-(3-ethylphenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine
InChI:
InChI=1S/C13H19N5/c1-4-9-6-5-7-10(8-9)18-12(15)16-11(14)17-13(18,2)3/h5-8H,4H2,1-3H3,(H4,14,15,16,17)
InChI Key:
MBNBZXNACITBKV-UHFFFAOYSA-N
SMILES:
CCc1cccc(c1)N1C(=NC(=NC1(C)C)N)N
Properties
Complexity:
372
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
245.164g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
245.33g/mol
Monoisotopic Mass:
245.164g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
80A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
Literature
| Title | Journal |
|---|---|
| Quantitative structure-activity relationships of the inhibition of Pneumocystis carinii dihydrofolate reductase by 4,6-diamino-1,2-dihydro-2,2-dimethyl-1-(X-phenyl)-s-triazines. | Journal of medicinal chemistry 19950317 |
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