1-[5-Cyano-6-[4-(1,1-dimethylethyl)phenyl]-2-(methylthio)-4-pyrimidinyl]-4-pi...
C22H27N5OS
1011641-78-3 Copyright (C) 2024 ACS
 29 31  0  0  0  0  0  0  0  0999 V2000
    8.0021    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    8.4700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    0.7700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6705    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6705    9.2400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0043    6.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    3.0800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    3.0800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6696    5.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6696    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0032    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0032    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  1 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <cas.rn>
1011641-78-3

> <cas.index.name>
4-Piperidinecarboxamide, 1-[5-cyano-6-[4-(1,1-dimethylethyl)phenyl]-2-(methylthio)-4-pyrimidinyl]-

> <molecular.formula>
C22H27N5OS

> <molecular.weight>
409.55

> <boiling.point.predicted>
682.648±55.00 °C    Press: 760.00 Torr

> <density.predicted>
1.255±0.10 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
16.157±0.20    Most Acidic Temp: 25 °C

$$$$
