2-[(1,1-Dimethylethyl)amino]-4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amin...
C16H27N5O2
1403859-14-2 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  23 24 0 0 1
M  V30 BEGIN ATOM
M  V30 1 N 7.7000 4.0011 0.0 0
M  V30 2 C 6.1600 1.3336 0.0 0
M  V30 3 N 7.7000 1.3336 0.0 0
M  V30 4 O 5.3900 0.0000 0.0 0
M  V30 5 N 3.0800 6.6684 0.0 0
M  V30 6 C 1.5400 6.6684 0.0 0
M  V30 7 C 1.5400 8.2084 0.0 0
M  V30 8 C 0.0000 6.6684 0.0 0
M  V30 9 C 1.5400 5.1284 0.0 0
M  V30 10 O 12.3200 6.6684 0.0 0
M  V30 11 C 10.7800 9.3358 0.0 0
M  V30 12 C 6.1600 4.0011 0.0 0
M  V30 13 C 5.3900 2.6674 0.0 0
M  V30 14 N 5.3900 5.3347 0.0 0
M  V30 15 C 3.8500 2.6674 0.0 0
M  V30 16 C 3.8500 5.3347 0.0 0
M  V30 17 N 3.0800 4.0011 0.0 0
M  V30 18 C 8.4700 5.3347 0.0 0 CFG=2
M  V30 19 C 10.0100 5.3347 0.0 0
M  V30 20 C 7.7000 6.6684 0.0 0
M  V30 21 C 10.7800 6.6684 0.0 0 CFG=1
M  V30 22 C 8.4700 8.0021 0.0 0
M  V30 23 C 10.0100 8.0021 0.0 0 CFG=2
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 12
M  V30 2 1 18 1 CFG=3
M  V30 3 1 2 3
M  V30 4 2 2 4
M  V30 5 1 2 13
M  V30 6 1 5 6
M  V30 7 1 5 16
M  V30 8 1 6 7
M  V30 9 1 6 8
M  V30 10 1 6 9
M  V30 11 1 21 10 CFG=3
M  V30 12 1 23 11 CFG=1
M  V30 13 1 12 13
M  V30 14 2 12 14
M  V30 15 2 13 15
M  V30 16 1 14 16
M  V30 17 1 15 17
M  V30 18 2 16 17
M  V30 19 1 18 19
M  V30 20 1 18 20
M  V30 21 1 19 21
M  V30 22 1 20 22
M  V30 23 1 21 23
M  V30 24 1 22 23
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 18 21 23)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
1403859-14-2

> <cas.index.name>
5-Pyrimidinecarboxamide, 2-[(1,1-dimethylethyl)amino]-4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]-

> <molecular.formula>
C16H27N5O2

> <molecular.weight>
321.42

> <boiling.point.predicted>
549.5±60.0 °C    Press: 760 Torr

> <density.predicted>
1.224±0.06 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
14.17±0.50    Most Acidic Temp: 25 °C

$$$$
