68969808 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 35 8 8 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 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 6 6 7 7 7 8 9 9 10 11 11 12 12 12 13 14 14 15 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 29 29 29 30 30 30 28 15 29 16 30 9 12 33 8 13 10 13 8 10 11 9 31 32 14 15 34 17 35 36 18 16 37 16 19 20 21 22 23 38 24 39 25 40 26 41 27 42 27 43 28 44 28 45 46 47 48 49 50 51 52 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 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 9.8602 2 2 6.3961 6.3961 5.5301 4.6641 5.5301 5.5301 4.6641 3.7702 6.3961 6.3961 3.7702 2.8641 2.8641 7.2622 7.2622 8.1282 7.2622 8.1282 7.2622 8.9942 8.1282 8.9942 8.1282 8.9942 8.9942 2.0038 2.0038 4.9196 5.3181 6.9331 3.7773 5.7856 6.1841 3.7773 8.1282 6.7252 8.1282 6.7252 9.5312 8.1282 9.5312 8.1282 9.5312 1.3839 2.0062 2.6238 2.6238 2.0062 1.3839 4 0.4758 2.5242 -1 1 2.5 1 0.5 -0.5 2 0.4653 -2 2 2.5347 0.9792 2.0208 -2.5 2.5 -2 -3.5 2 3.5 -2.5 -4 2.5 4 -3.5 3.5 -0.5241 3.5241 -0.3923 -1.0826 -0.69 -0.1546 -1.8923 -2.5826 3.1546 -1.38 -3.81 1.38 3.81 -2.19 -4.62 2.19 4.62 -3.81 -0.5265 -1.1441 -0.5218 3.5218 4.1441 3.5265 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 7 10 11 14 15 17 17 18 18 19 20 21 22 23 24 25 26 8 13 10 13 8 10 11 14 15 16 16 19 20 21 22 23 24 25 26 27 27 28 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 511 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30000010000000000000000000000000000000003C60C1000000000000B1F400001E0050000001AC0CC19F0633D6F6C81400A003266264008288292122A40998A03EECB88D6EA2C4F9DB94342A6EC01BCAEA37B0D0B30E22400102000240004480020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[2-(4-bromophenyl)-6,7-dimethoxy-quinazolin-4-yl]methyl]-1-phenyl-methanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[2-(4-bromophenyl)-6,7-dimethoxy-4-quinazolinyl]methyl]-1-phenylmethanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[[2-(4-bromophenyl)-6,7-dimethoxyquinazolin-4-yl]methyl]-1-phenylmethanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[2-(4-bromophenyl)-6,7-dimethoxyquinazolin-4-yl]methyl]-1-phenylmethanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[2-(4-bromophenyl)-6,7-dimethoxy-quinazolin-4-yl]methyl]-1-phenyl-methanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzyl-[[2-(4-bromophenyl)-6,7-dimethoxy-quinazolin-4-yl]methyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H22BrN3O2/c1-29-22-12-19-20(13-23(22)30-2)27-24(17-8-10-18(25)11-9-17)28-21(19)15-26-14-16-6-4-3-5-7-16/h3-13,26H,14-15H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZGQNCLLZXUGMER-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 463.08954 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H22BrN3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 464.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)Br)CNCC4=CC=CC=C4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)Br)CNCC4=CC=CC=C4)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 56.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 463.08954 30 0 0 0 0 0 0 0 1 -1