3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
50 52 0 0 0 0 0 0 0999 V2000
4.7662 2.2728 0.0221 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8486 -2.5156 -0.0344 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1896 -0.0995 0.1562 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6645 -0.1869 -0.4924 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6194 -0.3330 -1.1825 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9352 -0.3432 1.2064 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1905 0.1178 2.6691 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7149 -0.8130 -0.2429 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5980 0.6512 -0.6961 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4105 0.4858 0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1516 1.0040 -0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7670 0.1539 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3233 -0.0157 -1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1372 0.4858 -1.9671 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4872 0.1558 -2.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7523 0.6815 1.7540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0394 -0.1651 -0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6333 -0.0255 1.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7786 -1.3614 -0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7369 1.0540 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1220 1.0759 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1637 -1.3396 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8355 -0.1210 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3549 -0.4796 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9245 2.8249 1.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0266 -3.0926 1.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9796 -0.0716 -1.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1358 1.5561 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0379 1.7231 0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5228 0.6064 -2.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2163 -1.0946 -0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8847 0.0313 -3.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8670 -0.2058 2.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6664 0.7778 1.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1159 1.5907 2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2638 -2.3176 -0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2180 2.0077 -0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9187 1.0475 2.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6421 -0.6460 3.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3091 -0.9333 0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0785 -0.9259 -1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9480 3.0187 1.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4620 3.7727 1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5085 2.1515 1.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5873 -2.4146 1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5964 -4.0188 1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0576 -3.3307 1.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7966 -0.9646 -1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0335 -0.0570 -0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7658 0.8288 -1.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 25 1 0 0 0 0
2 22 1 0 0 0 0
2 26 1 0 0 0 0
3 23 1 0 0 0 0
3 27 1 0 0 0 0
4 11 1 0 0 0 0
4 17 1 0 0 0 0
4 31 1 0 0 0 0
5 13 1 0 0 0 0
5 24 2 0 0 0 0
6 18 2 0 0 0 0
6 24 1 0 0 0 0
7 18 1 0 0 0 0
7 38 1 0 0 0 0
7 39 1 0 0 0 0
8 24 1 0 0 0 0
8 40 1 0 0 0 0
8 41 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 2 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
14 15 2 0 0 0 0
14 30 1 0 0 0 0
15 32 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 2 0 0 0 0
17 20 1 0 0 0 0
19 22 1 0 0 0 0
19 36 1 0 0 0 0
20 21 2 0 0 0 0
20 37 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine
4.2 InChI
InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)
4.3 InChIKey
NOYPYLRCIDNJJB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC2=C1C(=NC(=N2)N)N)CNC3=CC(=C(C(=C3)OC)OC)OC
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)
