22707531 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 17 17 8 8 8 7 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 2 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 17 17 18 19 19 20 20 21 22 24 24 25 26 27 27 28 28 29 30 30 30 31 31 31 25 26 16 21 30 23 31 11 12 15 13 14 16 15 22 16 24 41 18 22 13 32 33 14 34 35 36 37 38 39 17 18 19 20 21 40 23 42 23 43 25 26 27 28 29 44 29 45 46 47 48 49 50 51 52 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 2 2 1 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 52 5.4285 8.8924 5.44 2.866 2.866 6.3465 6.3233 7.2641 7.172 6.358 7.2067 5.4747 7.1951 5.4632 6.358 6.3118 5.4641 5.4641 4.5981 4.5981 3.732 7.2641 3.732 7.1604 6.2887 8.0206 6.2771 8.009 7.1373 2 2.866 7.816 7.4254 5.2694 4.863 7.4004 7.8069 4.8539 5.2444 4.5981 7.7125 4.5981 7.7998 5.7366 8.5424 7.1301 2.31 1.4631 1.69 3.486 2.866 2.246 -3.2522 -3.2922 -2.2523 2.2721 4.2721 1.2375 -0.7624 2.7513 -2.2723 4.3068 0.7275 0.7475 -0.2724 -0.2524 2.2374 -1.7623 2.7721 3.7721 2.2721 4.2721 2.7721 3.7929 3.7721 -3.2722 -3.7622 -3.7822 -4.7621 -4.7821 -5.2721 2.7721 5.2721 0.6128 1.3076 1.3326 0.6469 -0.8574 -0.1718 -0.1377 -0.8325 1.6521 -1.9685 4.8921 4.105 -5.0659 -5.0983 -5.892 3.309 3.0821 2.2352 5.2721 5.8921 5.2721 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 15 17 17 18 19 20 21 24 24 25 26 27 28 15 22 18 22 17 18 19 20 21 23 23 25 26 27 28 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 600 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 1 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 00000371E07BB0000600000000000000000000000000000000003C7881000000000000B1F400001E02100000000C0EC19E2637F6F7C81400A803266374008288293127A009D8203EEE988D6EA2C5FBDBD4342A6EC61BCAE827B0D0130E20400102008240104080020401048020000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2,6-dichlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2,6-dichlorophenyl)-4-(6,7-dimethoxy-4-quinazolinyl)-1-piperazinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(2,6-dichlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2,6-dichlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2,6-bis(chloranyl)phenyl]-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2,6-dichlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H21Cl2N5O3/c1-30-17-10-13-16(11-18(17)31-2)24-12-25-20(13)27-6-8-28(9-7-27)21(29)26-19-14(22)4-3-5-15(19)23/h3-5,10-12H,6-9H2,1-2H3,(H,26,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PHLDWGWCGWZLDF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 461.1021449 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H21Cl2N5O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 462.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C(=O)NC4=C(C=CC=C4Cl)Cl)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C(=O)NC4=C(C=CC=C4Cl)Cl)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 79.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 461.1021449 31 0 0 0 0 0 0 0 1 -1