3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
57 61 0 0 0 0 0 0 0999 V2000
-2.3594 5.3230 -0.7776 F 0 0 0 0 0 0 0 0 0 0 0 0
6.2887 -2.8160 0.5366 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3945 -1.2507 -0.6166 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3583 0.6283 -0.5125 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4262 -0.8318 0.5377 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5042 -2.3630 -1.0715 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8425 -1.0836 0.0170 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5356 1.1649 0.1358 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3486 -0.3719 -0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7412 -0.8639 0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2613 0.2246 -1.6756 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6056 -1.8512 0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1143 -0.7613 -1.9021 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7337 -1.5105 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9111 2.0135 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6076 0.2812 -0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7239 -1.2750 0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8966 0.1756 1.4309 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7469 -2.2301 -0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8451 -0.9331 1.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0206 1.5538 0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9517 -2.8932 -0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0357 -1.6030 0.9729 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0901 -2.5659 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0539 -1.6189 0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2101 1.9333 0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9436 2.4269 0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7578 0.6863 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0879 -0.6003 0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3249 3.2109 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0584 3.7045 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2491 4.0966 -0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7584 -1.2126 -1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3606 -0.0128 1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4873 -1.3465 1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6794 0.5220 -2.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8017 1.1162 -1.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9979 -2.7654 -0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1595 -2.1472 1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6818 -0.2600 -2.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4560 -1.6109 -2.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6544 2.3985 -1.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6842 2.6861 -0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0612 2.1256 0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8639 -0.0720 1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4538 0.1319 2.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8099 -0.1919 2.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1211 -1.7670 -0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0044 -3.6429 -1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9349 -1.3702 1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0300 -3.0699 -0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0803 1.2976 0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0170 2.1356 1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5039 1.4495 0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0736 -0.9155 1.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2523 3.5181 -0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2213 4.3946 0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 25 2 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 14 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 14 2 0 0 0 0
6 19 1 0 0 0 0
7 16 1 0 0 0 0
7 25 1 0 0 0 0
7 48 1 0 0 0 0
8 16 2 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
17 19 1 0 0 0 0
17 20 2 0 0 0 0
18 21 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 22 2 0 0 0 0
20 23 1 0 0 0 0
20 47 1 0 0 0 0
21 26 2 0 0 0 0
21 27 1 0 0 0 0
22 24 1 0 0 0 0
22 49 1 0 0 0 0
23 24 2 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
25 29 1 0 0 0 0
26 30 1 0 0 0 0
26 52 1 0 0 0 0
27 31 2 0 0 0 0
27 53 1 0 0 0 0
28 29 2 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
30 32 2 0 0 0 0
30 56 1 0 0 0 0
31 32 1 0 0 0 0
31 57 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-1H-pyrimidin-6-one
4.2 InChI
InChI=1S/C24H25FN6O/c1-29(23-26-13-10-22(32)28-23)19-11-14-30(15-12-19)24-27-20-4-2-3-5-21(20)31(24)16-17-6-8-18(25)9-7-17/h2-10,13,19H,11-12,14-16H2,1H3,(H,26,28,32)
4.3 InChIKey
PVLJETXTTWAYEW-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C1CCN(CC1)C2=NC3=CC=CC=C3N2CC4=CC=C(C=C4)F)C5=NC=CC(=O)N5
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)
