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205381-58-4 | Benzonitrile, 4-[[4-amino-6-[(2,3-dimethoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]-
CAS No: 205381-58-4 Catalog No: AG002A1R MDL No:
Product Description
Catalog Number:
AG002A1R
Chemical Name:
Benzonitrile, 4-[[4-amino-6-[(2,3-dimethoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]-
CAS Number:
205381-58-4
Molecular Formula:
C19H18N6O2
Molecular Weight:
362.3852
IUPAC Name:
4-[[4-amino-6-[(2,3-dimethoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile
InChI:
InChI=1S/C19H18N6O2/c1-26-15-5-3-4-13(17(15)27-2)10-16-23-18(21)25-19(24-16)22-14-8-6-12(11-20)7-9-14/h3-9H,10H2,1-2H3,(H3,21,22,23,24,25)
InChI Key:
DQDMMPNKMALLMQ-UHFFFAOYSA-N
SMILES:
COc1c(cccc1OC)Cc1nc(Nc2ccc(cc2)C#N)nc(n1)N
Properties
Complexity:
504
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
362.149g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
362.393g/mol
Monoisotopic Mass:
362.149g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
119A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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