3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
6.9266 -0.2146 -1.2302 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8051 1.2461 0.6276 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5946 -2.5126 -0.0919 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8278 -0.0225 -0.1009 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6984 0.3868 0.1556 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8118 0.6017 0.1452 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3151 -0.4296 0.0672 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1118 1.9714 0.1017 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0257 3.3392 0.0580 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7260 -0.7375 -0.6550 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8539 -0.6314 -0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0047 1.4553 0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4602 -0.7120 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6616 1.7933 0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1194 -1.8914 0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0926 0.3896 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5419 -1.5467 0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0472 -0.8941 -0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5753 0.7198 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6550 -0.3233 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2912 0.9289 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4556 2.0417 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4581 -1.4605 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6929 1.0277 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8526 -1.3705 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4709 -0.1252 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9874 -3.0708 1.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4350 0.0412 -1.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1029 -1.0659 -1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3279 -1.6142 -0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7796 -0.3706 -1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6354 2.3496 0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8598 1.1064 1.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8837 -1.4479 -0.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5267 -1.0723 1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1915 2.5766 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8135 2.1935 -0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1084 -2.8275 -0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4715 -2.0190 1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5490 -0.8250 1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1378 -2.4127 0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8555 -0.1816 -0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3968 -1.6422 -1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9912 -2.4443 -0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2030 1.9871 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3676 4.1078 0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8568 3.4999 -0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6065 -2.3631 1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1076 -3.3488 1.7491 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5760 -3.9712 0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0886 0.9262 -1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5176 0.1146 -1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2142 -0.8636 -1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 18 1 0 0 0 0
2 16 2 0 0 0 0
3 25 1 0 0 0 0
3 27 1 0 0 0 0
4 26 1 0 0 0 0
4 28 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 16 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 19 1 0 0 0 0
7 19 2 0 0 0 0
7 20 1 0 0 0 0
8 19 1 0 0 0 0
8 22 2 0 0 0 0
9 22 1 0 0 0 0
9 46 1 0 0 0 0
9 47 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
17 18 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
20 21 1 0 0 0 0
20 23 2 0 0 0 0
21 22 1 0 0 0 0
21 24 2 0 0 0 0
23 25 1 0 0 0 0
23 44 1 0 0 0 0
24 26 1 0 0 0 0
24 45 1 0 0 0 0
25 26 2 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
28 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone
4.2 InChI
InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)
4.3 InChIKey
VCKUSRYTPJJLNI-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4CCCO4)N)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)
