11069972 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 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 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 16 16 17 18 18 19 19 20 21 23 23 24 24 25 25 26 27 27 28 28 28 29 30 30 30 26 15 20 28 22 30 10 11 14 12 13 15 14 21 15 23 40 17 21 12 31 32 13 33 34 35 36 37 38 16 17 18 19 20 39 22 41 22 42 24 25 26 43 27 44 29 29 45 46 47 48 49 50 51 52 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 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 8.8692 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 2 7.1373 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 8.5611 5.7554 5.7366 2.31 1.4631 1.69 7.1301 3.486 2.866 2.246 -5.2821 -2.2422 2.2821 4.2821 1.2475 -0.7524 2.7613 -2.2623 4.3168 0.7375 0.7576 -0.2624 -0.2424 2.2474 -1.7523 2.7821 3.7821 2.2821 4.2821 2.7821 3.8029 3.7821 -3.2622 -3.7722 -3.7522 -4.7721 -4.7521 2.7821 -5.2621 5.2821 0.6228 1.3176 1.3426 0.657 -0.8474 -0.1618 -0.1277 -0.8225 1.6621 -1.9585 4.9021 4.115 -3.4684 -3.436 -5.0559 3.319 3.0921 2.2452 -5.882 5.2821 5.9021 5.2821 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 9 9 14 16 16 17 18 19 20 23 23 24 25 26 27 14 21 17 21 16 17 18 19 20 22 22 24 25 26 27 29 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 577 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 00000371E07BB0000400000000000000000000000000000000003C7881000000000000B1F400001E02100000000C0EC19E2637F6F7C81400A803266374008288293127A009D8203EEE988D6EA2C5FBDB94342A6ED61BCAE827B0D0130E20400102020240004080020404048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-chlorophenyl)-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-(3-chlorophenyl)-4-(6,7-dimethoxy-4-quinazolinyl)-1-piperazinecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-(3-chlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-chlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-chlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-chlorophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H22ClN5O3/c1-29-18-11-16-17(12-19(18)30-2)23-13-24-20(16)26-6-8-27(9-7-26)21(28)25-15-5-3-4-14(22)10-15/h3-5,10-13H,6-9H2,1-2H3,(H,25,28) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GOEYZQLJWKUWHZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.1411173 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H22ClN5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.9 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=CC(=CC=C4)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=CC(=CC=C4)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 2021.05.07 427.1411173 30 0 0 0 0 0 0 0 1 -1