3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
66 69 0 0 0 0 0 0 0999 V2000
-1.6632 -0.9556 3.0987 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8106 -2.6873 -2.8196 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3695 -1.8526 4.2103 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9507 -0.2724 3.0691 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0996 0.9300 1.8467 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0902 2.4653 -0.4643 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6949 1.7834 1.2648 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0888 2.3753 -2.3972 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3929 0.2039 2.9970 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4683 1.3778 1.2554 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2227 2.5059 -0.4719 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7302 2.1576 0.1333 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4844 3.2862 -1.5934 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0196 -4.1182 -2.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1835 -3.3166 -0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4670 -3.2059 -3.1742 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0787 -5.3395 -1.9130 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4000 -4.6604 -2.4855 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0020 -2.1875 -0.7168 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5121 -3.7191 0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4781 -1.8637 1.6192 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1494 -1.4611 0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6593 -2.9928 1.5922 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2947 0.9971 1.8015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9380 1.3272 1.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9126 2.0906 0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3603 2.1194 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9593 0.1429 1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5925 2.5442 -0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9913 3.2514 -1.6461 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2536 0.5783 0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5191 -1.0928 0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3870 3.5849 -2.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1076 -0.2219 0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3732 -1.8932 -0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6674 -1.4576 -0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8655 2.5731 -0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6579 3.6669 -2.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8907 3.3368 -1.6148 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3536 -3.7704 -4.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1305 -2.3595 -3.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4567 -6.0644 -1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9363 -5.0499 -1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0092 -5.8704 -2.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8459 -5.2841 -1.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1096 -3.8561 -2.7090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3151 -5.2732 -3.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5440 -1.8578 -1.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1380 -4.5859 0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8290 -0.6162 0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1204 -3.3195 2.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1082 -2.1309 -3.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5008 -0.0336 3.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4500 4.1831 -1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4681 2.6751 -2.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5185 -1.4443 0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3468 4.1782 -3.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9428 4.1335 -1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1178 0.1057 -0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0300 -2.8554 -0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3320 -2.0806 -1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7852 2.2643 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5772 4.2647 -3.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6104 1.9195 0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8165 3.6559 -2.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9796 2.6218 -2.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 9 1 0 0 0 0
1 21 1 0 0 0 0
2 16 1 0 0 0 0
2 52 1 0 0 0 0
5 25 1 0 0 0 0
5 28 1 0 0 0 0
6 26 1 0 0 0 0
6 30 1 0 0 0 0
7 31 1 0 0 0 0
7 64 1 0 0 0 0
8 33 1 0 0 0 0
8 66 1 0 0 0 0
9 24 1 0 0 0 0
9 53 1 0 0 0 0
10 24 1 0 0 0 0
10 27 2 0 0 0 0
11 26 2 0 0 0 0
11 27 1 0 0 0 0
12 29 2 0 0 0 0
12 37 1 0 0 0 0
13 29 1 0 0 0 0
13 38 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 22 1 0 0 0 0
19 48 1 0 0 0 0
20 23 2 0 0 0 0
20 49 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
27 29 1 0 0 0 0
28 31 1 0 0 0 0
28 32 2 0 0 0 0
30 33 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
31 34 2 0 0 0 0
32 35 1 0 0 0 0
32 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
34 36 1 0 0 0 0
34 59 1 0 0 0 0
35 36 2 0 0 0 0
35 60 1 0 0 0 0
36 61 1 0 0 0 0
37 39 2 0 0 0 0
37 62 1 0 0 0 0
38 39 1 0 0 0 0
38 63 1 0 0 0 0
39 65 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
N-[6-(2-hydroxyethoxy)-5-(2-hydroxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-4-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide
4.2 InChI
InChI=1S/C26H27N5O7S/c1-26(2,16-33)17-8-10-18(11-9-17)39(35,36)31-22-21(38-20-7-4-3-6-19(20)34)25(37-15-14-32)30-24(29-22)23-27-12-5-13-28-23/h3-13,32-34H,14-16H2,1-2H3,(H,29,30,31)
4.3 InChIKey
JXXCMZWROOURSZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(CO)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC=CC=C4O
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)
