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205381-66-4 | Benzonitrile, 4-[[4-amino-6-[(2,3,5,6-tetramethylphenyl)methyl]-1,3,5-triazin-2-yl]amino]-
CAS No: 205381-66-4 Catalog No: AG002A1Q MDL No:
Product Description
Catalog Number:
AG002A1Q
Chemical Name:
Benzonitrile, 4-[[4-amino-6-[(2,3,5,6-tetramethylphenyl)methyl]-1,3,5-triazin-2-yl]amino]-
CAS Number:
205381-66-4
Molecular Formula:
C21H22N6
Molecular Weight:
358.4396
IUPAC Name:
4-[[4-amino-6-[(2,3,5,6-tetramethylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile
InChI:
InChI=1S/C21H22N6/c1-12-9-13(2)15(4)18(14(12)3)10-19-25-20(23)27-21(26-19)24-17-7-5-16(11-22)6-8-17/h5-9H,10H2,1-4H3,(H3,23,24,25,26,27)
InChI Key:
JLFIGWIBNSPGAG-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(cc1)Nc1nc(N)nc(n1)Cc1c(C)c(C)cc(c1C)C
Properties
Complexity:
508
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
358.191g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
358.449g/mol
Monoisotopic Mass:
358.191g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
Literature
| Title | Journal |
|---|---|
| Evolution of anti-HIV drug candidates. Part 2: Diaryltriazine (DATA) analogues. | Bioorganic & medicinal chemistry letters 20010903 |
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