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70579-35-0 | Phenol, 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)-
CAS No: 70579-35-0 Catalog No: AG005HR6 MDL No:
Product Description
Catalog Number:
AG005HR6
Chemical Name:
Phenol, 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)-
CAS Number:
70579-35-0
Molecular Formula:
C11H15N5O
Molecular Weight:
233.2697
IUPAC Name:
3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenol
InChI:
InChI=1S/C11H15N5O/c1-11(2)15-9(12)14-10(13)16(11)7-4-3-5-8(17)6-7/h3-6,17H,1-2H3,(H4,12,13,14,15)
InChI Key:
ZABBYEDOZROWQJ-UHFFFAOYSA-N
SMILES:
Oc1cccc(c1)N1C(=NC(=NC1(C)C)N)N
Properties
Complexity:
363
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
233.128g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
233.275g/mol
Monoisotopic Mass:
233.128g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
100A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.3
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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