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205381-74-4 | BENZONITRILE, 4-[[4-[(5-ACETYL-2-METHOXYPHENYL)METHYL]-6-AMINO-1,3,5-TRIAZIN-2-YL]AMINO]-
CAS No: 205381-74-4 Catalog No: AG002A1M MDL No:
Product Description
Catalog Number:
AG002A1M
Chemical Name:
BENZONITRILE, 4-[[4-[(5-ACETYL-2-METHOXYPHENYL)METHYL]-6-AMINO-1,3,5-TRIAZIN-2-YL]AMINO]-
CAS Number:
205381-74-4
Molecular Formula:
C20H18N6O2
Molecular Weight:
374.3959
IUPAC Name:
4-[[4-[(5-acetyl-2-methoxyphenyl)methyl]-6-amino-1,3,5-triazin-2-yl]amino]benzonitrile
InChI:
InChI=1S/C20H18N6O2/c1-12(27)14-5-8-17(28-2)15(9-14)10-18-24-19(22)26-20(25-18)23-16-6-3-13(11-21)4-7-16/h3-9H,10H2,1-2H3,(H3,22,23,24,25,26)
InChI Key:
QZPBCAYTGXYGCU-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1Cc1nc(Nc2ccc(cc2)C#N)nc(n1)N)C(=O)C
Properties
Complexity:
570
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
374.149g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
374.404g/mol
Monoisotopic Mass:
374.149g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
127A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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