N-(3,4-Dichlorophenyl)-N′-[4-[[3-(dimethylamino)propyl]amino]-6-methyl-2-pyri...
C17H22Cl2N6O
1996636-69-1 Copyright (C) 2025 ACS
 26 27  0  0  0  0  0  0  0  0999 V2000
    8.0023    4.6201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    4.6201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    2.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    4.6201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3382    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6720    4.6201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6720    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0057    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6201    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    4.6201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    2.3101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 19  1  0  0  0  0
 13 24  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <cas.rn>
1996636-69-1

> <ca.index.name>
Urea, N-(3,4-dichlorophenyl)-N′-[4-[[3-(dimethylamino)propyl]amino]-6-methyl-2-pyrimidinyl]-

> <molecular.formula>
C17H22Cl2N6O

> <smiles.canonical>
O=C(NC=1N=C(C=C(N1)C)NCCCN(C)C)NC2=CC=C(Cl)C(Cl)=C2

> <molecular.weight>
397.30

> <density.predicted>
1.374±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
11.137±0.70    Most Acidic Temp: 25 °C

$$$$
