11762328 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 26 27 27 28 28 30 30 30 31 31 31 25 29 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 44 29 45 29 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 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 52 8.8924 7.1257 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 8.0206 6.2887 8.009 6.2771 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 5.7554 8.5424 5.7366 2.31 1.4631 1.69 3.486 2.866 2.246 -2.7923 -5.772 -1.7523 2.772 4.772 1.7375 -0.2624 3.2512 -1.7723 4.8067 1.2275 1.2475 0.2275 0.2476 2.7374 -1.2623 3.272 4.272 2.772 4.772 3.272 4.2929 4.272 -2.7722 -3.2822 -3.2622 -4.2822 -4.2621 -4.7721 3.272 5.772 1.1128 1.8076 1.8325 1.1469 -0.3575 0.3281 0.3623 -0.3325 2.152 -1.4686 5.392 4.6049 -2.946 -4.5984 -4.5659 3.809 3.582 2.7351 5.772 6.392 5.772 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 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 610 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB0000600000000000000000000000000000000003C7881000000000000B1F400001E02100000000C0EC19E2637F6F7C81400A803266374008288293127A009D8203EEE988D6EA2C5FBDBD4342A6ED61BCAE827B0D0130E20404102008240104080820401048020000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2,4-dichlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2,4-dichlorophenyl)-4-(6,7-dimethoxy-4-quinazolinyl)-1-piperazinecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-(2,4-dichlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2,4-dichlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2,4-dichlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2,4-dichlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H21Cl2N5O3/c1-30-18-10-14-17(11-19(18)31-2)24-12-25-20(14)27-5-7-28(8-6-27)21(29)26-16-4-3-13(22)9-15(16)23/h3-4,9-12H,5-8H2,1-2H3,(H,26,29) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PEEYCZZGRFMAMQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 461.1021449 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H21Cl2N5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 462.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C(=O)NC4=C(C=C(C=C4)Cl)Cl)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C(=O)NC4=C(C=C(C=C4)Cl)Cl)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 79.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 461.1021449 31 0 0 0 0 0 0 0 1 -1