3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
-4.4080 2.0084 -0.3898 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2629 -0.5958 -0.5386 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6203 -0.9099 0.0476 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3697 -0.1505 -0.1047 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5391 -0.0322 0.6769 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5582 -0.5862 -0.8768 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1490 1.1487 0.7449 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1920 -1.1595 1.0316 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3733 0.8024 -0.5267 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0129 0.4957 0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5234 -1.5774 -0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2349 -1.0074 -0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4432 0.6110 0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9700 -1.5320 -0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7086 -0.3741 0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1668 -0.4749 0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1483 0.1183 1.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7367 0.1473 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0521 0.9955 -0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4729 1.4087 0.7461 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8695 -0.2729 -0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3892 0.7241 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1163 -0.3204 -0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4010 -1.3097 0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9815 1.8428 -1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3999 1.0217 0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9283 1.0349 -0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4612 -1.1095 -1.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2347 -2.6292 -1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1054 -0.5266 -1.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0381 -2.0636 -0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7060 1.6760 0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4982 0.2415 1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0816 -2.1442 0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5966 -1.9802 -1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5154 0.6927 0.7522 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5941 -0.8649 1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2796 0.0315 -0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4196 -1.5288 -0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0676 -0.3921 2.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9282 1.1784 1.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7874 2.2094 1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5127 -0.8655 -1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9750 -2.2125 0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4459 0.9539 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0098 1.5967 -1.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3814 1.9729 -2.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9690 2.7840 -0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 23 2 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
4 18 1 0 0 0 0
5 8 1 0 0 0 0
5 17 1 0 0 0 0
5 19 1 0 0 0 0
6 18 2 0 0 0 0
6 21 1 0 0 0 0
7 18 1 0 0 0 0
7 20 2 0 0 0 0
8 24 2 0 0 0 0
9 19 1 0 0 0 0
9 23 1 0 0 0 0
9 25 1 0 0 0 0
10 13 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 14 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 15 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
20 22 1 0 0 0 0
20 42 1 0 0 0 0
21 22 2 0 0 0 0
21 43 1 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
24 44 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2,4-triazine-3,5-dione
4.2 InChI
InChI=1S/C16H23N7O2/c1-20-14(24)13-19-23(16(20)25)8-3-2-7-21-9-11-22(12-10-21)15-17-5-4-6-18-15/h4-6,13H,2-3,7-12H2,1H3
4.3 InChIKey
NMYAHEULKSYAPP-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C(=O)C=NN(C1=O)CCCCN2CCN(CC2)C3=NC=CC=N3
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)
