68861911 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 53 54 55 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 1 1 1 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 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 14 15 15 16 17 17 18 19 19 20 22 22 23 23 24 24 25 25 26 26 27 27 27 29 29 29 28 20 27 21 29 7 13 14 13 18 16 18 8 9 30 10 31 32 11 33 34 12 35 36 12 37 38 39 40 15 41 42 43 16 17 19 20 44 22 21 45 21 23 24 25 46 26 47 28 48 28 49 50 51 52 53 54 55 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 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 52 53 54 55 10.7282 2.868 2.868 6.3981 7.2641 6.3981 7.2641 7.2641 8.1301 8.1301 8.9962 8.9962 6.3981 5.532 5.532 5.532 4.6381 7.2641 4.6381 3.732 3.732 8.1301 8.1301 8.9962 8.9962 9.8622 2 9.8622 2.8718 7.2641 6.6535 7.052 8.5287 7.7316 7.7316 8.5287 9.6067 9.2082 9.2082 9.6067 5.222 4.9951 5.8421 4.6453 4.6453 7.5932 8.9962 8.9962 10.3991 2.3079 1.4619 1.6921 3.4918 2.8742 2.2518 3.25 -0.2742 1.7742 -1.25 0.25 1.75 -1.75 -2.75 -1.25 -3.25 -1.75 -2.75 -0.25 -1.75 0.25 1.25 -0.2847 1.25 1.7847 0.2292 1.2708 1.75 2.75 1.25 3.25 1.75 0.2225 2.75 2.7741 -1.13 -2.6423 -3.3326 -0.7751 -0.7751 -3.725 -3.725 -1.8577 -1.1674 -3.3326 -2.6423 -1.2131 -2.06 -2.2869 -0.9046 2.4046 3.06 0.63 3.87 1.44 0.7606 0.5304 -0.3156 2.7718 3.3941 2.7765 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 13 15 15 16 17 19 20 22 22 23 24 25 26 13 18 16 18 15 16 17 19 20 21 21 23 24 25 26 28 28 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 510 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B30000010000000000000000000000000000000003C60C1000000000000B1F400001E0040000001AC2CC19F0633F6F7081400A003266264008288292122A40998203EECB88D2EA2C4F9DB84342A6EC01BCAEA37B0D0130E22400102000240004480020400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-bromophenyl)-N-cyclohexyl-6,7-dimethoxy-N-methyl-quinazolin-4-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-bromophenyl)-N-cyclohexyl-6,7-dimethoxy-N-methyl-4-quinazolinamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-bromophenyl)-<I>N</I>-cyclohexyl-6,7-dimethoxy-<I>N</I>-methylquinazolin-4-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-bromophenyl)-N-cyclohexyl-6,7-dimethoxy-N-methylquinazolin-4-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-bromophenyl)-N-cyclohexyl-6,7-dimethoxy-N-methyl-quinazolin-4-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-(4-bromophenyl)-6,7-dimethoxy-quinazolin-4-yl]-cyclohexyl-methyl-amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H26BrN3O2/c1-27(17-7-5-4-6-8-17)23-18-13-20(28-2)21(29-3)14-19(18)25-22(26-23)15-9-11-16(24)12-10-15/h9-14,17H,4-8H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VWEHBXCUOPZTJE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 455.12084 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H26BrN3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 456.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C1CCCCC1)C2=NC(=NC3=CC(=C(C=C32)OC)OC)C4=CC=C(C=C4)Br SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C1CCCCC1)C2=NC(=NC3=CC(=C(C=C32)OC)OC)C4=CC=C(C=C4)Br Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 47.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 455.12084 29 0 0 0 0 0 0 0 1 -1