3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
72 75 0 1 0 0 0 0 0999 V2000
-9.6916 -0.2715 0.1155 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5709 -2.5555 1.1145 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8632 0.2908 -0.4953 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1065 -0.4564 -0.4526 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1248 0.2067 -0.2637 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4874 -2.1237 -0.2205 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3979 0.8503 -0.0697 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0979 -1.5115 -0.8878 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2878 0.0343 -0.1334 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1862 0.4792 -1.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2608 0.8528 1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8624 1.1016 -1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4773 -1.1251 -0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6664 0.1380 -0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4426 0.4850 2.0543 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4827 0.9571 -0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1189 -1.3434 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7485 0.5584 1.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7600 -0.8077 -0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4133 -0.1674 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8238 -1.4811 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8198 -2.4261 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0775 2.2374 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3321 3.1208 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2120 -1.8869 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1259 2.9366 1.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2303 2.8976 -1.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5009 -1.8587 -0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3398 -0.8200 -0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8690 0.2439 -0.9375 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5898 -0.9192 1.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6485 1.2087 -0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3693 0.0455 1.7998 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8987 1.1095 1.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1602 -1.0195 0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3472 1.5429 -1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2678 -0.0486 -2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3062 1.9249 0.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3312 0.6825 1.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8057 0.8126 -2.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1421 2.1617 -1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1998 -1.7536 -0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4327 -1.4852 -1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8760 1.1576 -1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7193 -0.5217 -1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4817 1.1462 2.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2994 -0.5391 2.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4810 1.4093 0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7704 1.5143 -1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8615 -2.4014 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1905 -1.1498 1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5749 0.2038 1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9774 1.5880 0.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0344 -3.4884 -0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3675 0.5613 -0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5313 2.4381 -1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4187 2.5230 0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9947 4.1653 -0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4881 3.1072 2.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9539 3.6521 1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5521 1.9320 1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5896 1.8684 -1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1023 3.5593 -1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6838 3.1150 -2.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7445 -0.9703 -1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6368 -2.8363 -0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8077 -1.9705 -1.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6807 0.3327 -2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1870 -1.7439 1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0591 2.0381 -0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5641 -0.0316 2.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5047 1.8613 1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 25 2 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
4 19 1 0 0 0 0
5 19 1 0 0 0 0
5 20 2 0 0 0 0
6 19 2 0 0 0 0
6 22 1 0 0 0 0
7 20 1 0 0 0 0
7 23 1 0 0 0 0
7 55 1 0 0 0 0
8 25 1 0 0 0 0
8 28 1 0 0 0 0
8 65 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 15 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 16 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 17 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 18 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 25 1 0 0 0 0
22 54 1 0 0 0 0
23 24 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
24 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 29 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 68 1 0 0 0 0
31 33 2 0 0 0 0
31 69 1 0 0 0 0
32 34 2 0 0 0 0
32 70 1 0 0 0 0
33 34 1 0 0 0 0
33 71 1 0 0 0 0
34 72 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
N-benzyl-4-(2-methylpropylamino)-2-[4-(oxan-3-ylmethyl)piperazin-1-yl]pyrimidine-5-carboxamide
4.2 InChI
InChI=1S/C26H38N6O2/c1-20(2)15-27-24-23(25(33)28-16-21-7-4-3-5-8-21)17-29-26(30-24)32-12-10-31(11-13-32)18-22-9-6-14-34-19-22/h3-5,7-8,17,20,22H,6,9-16,18-19H2,1-2H3,(H,28,33)(H,27,29,30)
4.3 InChIKey
PPANZCQXFYBGHN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CNC1=NC(=NC=C1C(=O)NCC2=CC=CC=C2)N3CCN(CC3)CC4CCCOC4
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)
