3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
57 59 0 0 0 0 0 0 0999 V2000
5.0501 -0.7267 -1.7375 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0112 0.4365 -1.7445 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5428 2.5751 1.5716 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0578 -1.5711 1.2567 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4382 -0.1776 0.5145 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0015 -1.5139 -0.0736 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0568 -0.5423 -0.9511 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8151 1.5533 -0.1035 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5100 -1.5639 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2172 -1.5505 2.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3370 -0.3124 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0667 -0.2980 1.9299 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2246 -2.7437 1.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0030 -2.7363 0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5475 0.6116 0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8639 -1.4893 0.7967 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3500 0.3337 -0.9353 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8951 1.7183 0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9468 -0.5114 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4530 1.1289 -1.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9981 2.5135 0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7771 2.2186 -0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7899 0.5332 0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0317 0.4751 -0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7440 1.6554 0.7812 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2135 -1.6911 -1.8468 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9018 -0.9514 -2.8588 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8040 2.6264 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1032 -2.4608 -0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6775 -1.5327 -0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8821 -1.5523 3.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8371 -2.4456 2.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7001 0.5800 -0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6861 -0.3726 -1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9588 -0.3784 2.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5014 0.5886 2.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7834 -3.6764 1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1139 -2.7322 2.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7512 -2.8942 -0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6122 -3.6126 0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1831 -1.4504 1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2625 -0.5981 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3063 1.9940 1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1272 -2.2990 -0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1038 0.9625 -2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2486 3.3646 1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6352 2.8392 -0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9619 0.6371 1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3491 -1.7483 -2.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2955 -2.6057 -1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1131 -1.6064 -2.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8638 -0.1182 -3.5688 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9247 -1.1904 -2.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5164 -1.8319 -3.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8702 3.0310 -1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7795 2.2079 0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5529 3.4317 0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 27 1 0 0 0 0
2 24 2 0 0 0 0
3 25 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
6 16 1 0 0 0 0
6 19 1 0 0 0 0
6 44 1 0 0 0 0
7 19 1 0 0 0 0
7 24 1 0 0 0 0
7 26 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 20 2 0 0 0 0
18 21 1 0 0 0 0
18 43 1 0 0 0 0
19 23 2 0 0 0 0
20 22 1 0 0 0 0
20 45 1 0 0 0 0
21 22 2 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
23 25 1 0 0 0 0
23 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-1,3-dimethylpyrimidine-2,4-dione
4.2 InChI
InChI=1S/C20H29N5O3/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3/h4-5,7-8,15,21H,6,9-14H2,1-3H3
4.3 InChIKey
ICMGLRUYEQNHPF-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C(=CC(=O)N(C1=O)C)NCCCN2CCN(CC2)C3=CC=CC=C3OC
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)
