69237510 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 14 14 14 15 15 16 16 17 18 18 18 19 19 21 21 22 22 23 23 24 24 25 25 25 26 26 26 27 27 28 28 30 30 30 31 31 31 29 31 13 21 45 12 20 13 20 20 30 47 7 8 15 11 32 33 12 13 10 11 18 14 34 35 36 16 19 37 38 17 39 17 40 41 42 43 44 22 46 23 24 25 26 27 48 28 49 50 51 52 53 54 55 29 56 29 57 58 59 60 61 62 63 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 9 10 18 11 7 36 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 10.6186 7.1545 7.1545 8.0205 8.8865 5.3945 5.406 6.2884 4.5574 3.6972 4.5459 6.2884 7.1545 3.7088 4.4884 5.3945 4.4884 5.4292 2.8486 8.0205 8.0205 2.8602 8.0205 8.8865 2 3.7319 8.8865 9.7525 9.7525 8.8865 10.6186 5.6248 6.0154 3.4785 3.088 4.0054 3.9276 4.3181 3.9527 5.4017 3.9527 5.1254 5.9697 5.733 6.6175 2.3081 9.4234 7.4836 8.8865 1.6838 1.4667 2.3162 3.4282 4.2724 4.0357 8.8865 10.2895 9.5065 8.8865 8.2665 9.9986 10.6186 11.2386 -1.4628 0.5372 3.5372 2.0372 3.5372 1.5025 0.5026 2.0372 -1.0074 -1.5173 -0.0074 3.0372 1.5372 -2.5173 2.0163 3.5718 3.058 -1.4973 -3.0272 3.0372 0.0372 -4.0272 -0.9628 0.5372 -4.5372 -4.5171 -1.4628 0.0372 -0.9628 4.5372 -2.4628 -0.0776 0.6173 -0.9372 -1.632 0.2964 -3.0974 -2.4026 1.7043 4.1918 3.37 -2.0378 -1.8011 -0.9568 0.2272 -2.7235 3.2272 -1.2728 1.1572 -4.0038 -4.8534 -5.0705 -5.0576 -4.8209 -3.9766 -2.0828 0.3472 4.5372 5.1572 4.5372 -2.4628 -3.0828 -2.4628 8 8 8 8 8 8 8 8 1 8 8 8 8 8 8 8 8 8 3 3 4 4 6 6 8 8 9 12 15 16 21 21 23 24 27 28 12 20 13 20 8 15 12 13 11 16 17 17 23 24 27 28 29 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 592 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BA0000000000000000000000000000000000000003C6080000000000000B1F400001E00100000000C0C819E0633F6F6C81400A003266264008288292122A00998A03E6C988C2EE2C4F9DB8434286CD013C8E827B0C0800E80400040001200000080008000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(3,7-dimethylocta-2,6-dienyl)-N4-(4-methoxyphenyl)-N2-methyl-quinazoline-2,4-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(3,7-dimethylocta-2,6-dienyl)-N4-(4-methoxyphenyl)-N2-methylquinazoline-2,4-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(3,7-dimethylocta-2,6-dienyl)-4-<I>N</I>-(4-methoxyphenyl)-2-<I>N</I>-methylquinazoline-2,4-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(3,7-dimethylocta-2,6-dienyl)-4-N-(4-methoxyphenyl)-2-N-methylquinazoline-2,4-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(3,7-dimethylocta-2,6-dienyl)-N4-(4-methoxyphenyl)-N2-methyl-quinazoline-2,4-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [5-(3,7-dimethylocta-2,6-dienyl)-2-(methylamino)quinazolin-4-yl]-(4-methoxyphenyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H32N4O/c1-18(2)8-6-9-19(3)12-13-20-10-7-11-23-24(20)25(30-26(27-4)29-23)28-21-14-16-22(31-5)17-15-21/h7-8,10-12,14-17H,6,9,13H2,1-5H3,(H2,27,28,29,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AWJBODCNOFFDCF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.25761166 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H32N4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=CCCC(=CCC1=C2C(=CC=C1)N=C(N=C2NC3=CC=C(C=C3)OC)NC)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=CCCC(=CCC1=C2C(=CC=C1)N=C(N=C2NC3=CC=C(C=C3)OC)NC)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 59.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.25761166 31 0 0 0 1 0 1 0 1 -1