3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
-1.5040 -5.7256 0.4374 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.3357 -2.7635 0.3155 S 0 0 0 0 0 0 0 0 0 0 0 0
6.9367 -1.5360 -0.2311 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9413 -1.6870 0.8413 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0594 2.0395 0.3440 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3211 0.1207 0.1678 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6720 0.3539 -0.3079 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2789 2.3087 -0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2088 1.4684 0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1331 3.7896 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4951 1.6911 -0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3700 1.5811 0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5594 -0.3606 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3490 4.4392 1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9620 0.6736 -0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7174 2.5014 -0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6156 0.7146 -0.9699 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4203 1.9938 0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9116 0.2608 -1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7164 1.5400 0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7092 -1.7869 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3476 0.1885 -0.6581 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8445 -2.5550 -0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5819 -3.9496 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6859 -1.0975 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2567 -4.2032 0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1452 4.0734 -0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8267 4.2342 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0333 2.8496 0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3498 4.2346 1.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2338 5.5250 1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6241 4.0769 1.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6234 3.0287 -1.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5977 1.8530 -0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9175 3.2177 0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8159 0.3880 -1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2424 2.6675 1.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0899 -0.4137 -2.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5257 1.8672 1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0742 0.9526 -0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4832 0.0186 -1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8234 -2.1451 -0.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3318 -4.7229 -0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1556 -2.3677 0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 21 1 0 0 0 0
2 26 1 0 0 0 0
3 25 1 0 0 0 0
3 44 1 0 0 0 0
4 25 2 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
5 29 1 0 0 0 0
6 9 2 0 0 0 0
6 13 1 0 0 0 0
7 11 1 0 0 0 0
7 13 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
10 14 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 16 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 21 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
15 22 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 19 1 0 0 0 0
17 36 1 0 0 0 0
18 20 2 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 23 2 0 0 0 0
22 25 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 24 1 0 0 0 0
23 42 1 0 0 0 0
24 26 2 0 0 0 0
24 43 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
4.2 InChI
InChI=1S/C19H18ClN3O2S/c1-3-14-11(2)21-19(15-8-9-16(20)26-15)23-18(14)22-13-6-4-12(5-7-13)10-17(24)25/h4-9H,3,10H2,1-2H3,(H,24,25)(H,21,22,23)
4.3 InChIKey
FDVSPBLZPJMXFV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=C(N=C(N=C1NC2=CC=C(C=C2)CC(=O)O)C3=CC=C(S3)Cl)C
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)
