3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
0.0134 5.3505 0.2251 Br 0 0 0 0 0 0 0 0 0 0 0 0
8.5112 0.8513 0.1257 Br 0 0 0 0 0 0 0 0 0 0 0 0
-5.7501 0.0046 0.0558 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2656 -1.3016 0.3141 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9917 -1.2738 -0.3187 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3790 -1.1485 -0.5617 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4564 1.2693 0.1292 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2057 0.2314 -0.6876 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6700 -2.0483 -0.5576 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4390 -2.8100 -0.0577 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2708 -0.4419 1.6440 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9241 -1.0511 0.9284 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7273 -0.0801 -1.2683 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9097 -0.4524 -0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4557 0.9180 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2183 -0.7805 -0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0559 -1.5189 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4989 1.5845 1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9745 1.5728 -1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0772 -2.4547 0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5000 -2.0169 0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0612 2.9057 1.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5368 2.8941 -1.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5801 3.5605 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7406 -2.9998 -0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2659 -0.7810 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1762 -0.5528 0.9960 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9853 0.3883 -1.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7645 0.1813 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8720 1.0886 2.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9338 1.0675 -2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7049 -3.0500 1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0707 -3.0573 -0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8509 1.1949 -0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1233 -2.9029 0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5016 -1.3809 1.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1019 3.4107 2.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1646 3.3899 -2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0760 -4.0273 -0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8623 -1.3755 1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8445 0.2856 2.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7009 -0.7745 1.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3509 0.9519 -1.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 29 1 0 0 0 0
3 6 2 0 0 0 0
3 7 2 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 17 1 0 0 0 0
4 20 1 0 0 0 0
5 21 1 0 0 0 0
5 26 1 0 0 0 0
8 16 1 0 0 0 0
8 34 1 0 0 0 0
9 16 1 0 0 0 0
9 25 2 0 0 0 0
10 17 2 0 0 0 0
10 25 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 26 1 0 0 0 0
12 27 2 0 0 0 0
13 26 2 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
18 22 1 0 0 0 0
18 30 1 0 0 0 0
19 23 2 0 0 0 0
19 31 1 0 0 0 0
20 21 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 24 2 0 0 0 0
22 37 1 0 0 0 0
23 24 1 0 0 0 0
23 38 1 0 0 0 0
25 39 1 0 0 0 0
27 29 1 0 0 0 0
27 42 1 0 0 0 0
28 29 2 0 0 0 0
28 43 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-(sulfamoylamino)pyrimidine
4.2 InChI
InChI=1S/C16H14Br2N6O4S/c17-11-3-1-10(2-4-11)13-14(24-29(19,25)26)22-9-23-15(13)27-5-6-28-16-20-7-12(18)8-21-16/h1-4,7-9H,5-6H2,(H2,19,25,26)(H,22,23,24)
4.3 InChIKey
DKULOVKANLVDEA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=C(N=CN=C2OCCOC3=NC=C(C=N3)Br)NS(=O)(=O)N)Br
4.5 Isomeric SMILES
-
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
