22997365 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 17 8 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 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 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 13 14 14 15 16 16 17 18 18 19 21 21 22 22 23 23 24 24 25 25 27 27 27 28 28 28 26 19 27 20 28 8 9 12 10 11 13 12 17 15 17 10 29 30 11 31 32 33 34 35 36 14 37 38 39 15 16 18 19 40 21 20 41 20 22 23 24 42 25 43 26 44 26 45 46 47 48 49 50 51 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 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 10.7282 2.868 2.868 6.3981 6.3981 7.2641 6.3981 5.532 7.2641 5.532 7.2641 6.3981 6.3981 5.532 5.532 4.6381 7.2641 4.6381 3.732 3.732 8.1301 8.9962 8.1301 9.8622 8.9962 9.8622 2 2.8718 5.32 4.9215 7.8747 7.4762 4.9215 5.32 7.4762 7.8747 5.7781 6.3981 7.0181 4.6453 4.6453 8.9962 7.5932 10.3991 8.9962 2.3079 1.4619 1.6921 3.4918 2.8742 2.2518 3.75 0.2258 2.2742 -0.75 -2.75 0.75 2.25 -1.25 -1.25 -2.25 -2.25 0.25 -3.75 0.75 1.75 0.2153 1.75 2.2847 0.7292 1.7708 2.25 1.75 3.25 2.25 3.75 3.25 0.7225 3.2741 -0.6674 -1.3577 -1.3577 -0.6674 -2.1423 -2.8326 -2.8326 -2.1423 -3.75 -4.37 -3.75 -0.4046 2.9046 1.13 3.56 1.94 4.37 1.2606 1.0304 0.1844 3.2718 3.8941 3.2765 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 12 14 14 15 16 18 19 21 21 22 23 24 25 12 17 15 17 14 15 16 18 19 20 20 22 23 24 25 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 497 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000400000000000000000000000000000000003C7881000000000000B1F400001E02000000000C0EC19F2633F6F7081400A003266264008288292127A00998203EEE988D6EA2C5FBDB94342A6EC01BCAE827B0D0130E24400102000240004880020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenyl)-6,7-dimethoxy-4-(4-methylpiperazin-1-yl)quinazoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenyl)-6,7-dimethoxy-4-(4-methyl-1-piperazinyl)quinazoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenyl)-6,7-dimethoxy-4-(4-methylpiperazin-1-yl)quinazoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenyl)-6,7-dimethoxy-4-(4-methylpiperazin-1-yl)quinazoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenyl)-6,7-dimethoxy-4-(4-methylpiperazin-1-yl)quinazoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-chlorophenyl)-6,7-dimethoxy-4-(4-methylpiperazino)quinazoline InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H23ClN4O2/c1-25-8-10-26(11-9-25)21-16-12-18(27-2)19(28-3)13-17(16)23-20(24-21)14-4-6-15(22)7-5-14/h4-7,12-13H,8-11H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HQFWHSZCXODBIZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 398.1509537 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H23ClN4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 398.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCN(CC1)C2=NC(=NC3=CC(=C(C=C32)OC)OC)C4=CC=C(C=C4)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCN(CC1)C2=NC(=NC3=CC(=C(C=C32)OC)OC)C4=CC=C(C=C4)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 50.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 398.1509537 28 0 0 0 0 0 0 0 1 -1