68861910 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 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 17 17 18 19 19 20 22 22 23 23 24 24 25 25 26 26 28 28 28 29 29 29 27 20 28 21 29 13 14 43 14 18 16 18 8 9 13 30 10 31 32 11 33 34 12 35 36 12 37 38 39 40 41 42 15 16 17 19 20 44 22 21 45 21 23 24 25 46 26 47 27 48 27 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 6.3981 8.1301 6.3981 8.1301 7.2641 7.2641 6.3981 5.532 5.532 4.6381 7.2641 4.6381 3.732 3.732 8.1301 8.1301 8.9962 8.9962 9.8622 9.8622 2 2.8718 7.801 6.186 5.7875 8.7407 8.3422 5.7875 6.186 8.3422 8.7407 6.8656 7.6626 7.8747 7.4762 5.8611 4.6453 4.6453 7.5932 8.9962 8.9962 10.3991 2.3079 1.4619 1.6921 3.4918 2.8742 2.2518 4 0.4758 2.5242 -0.5 1 2.5 -2 -2.5 -2.5 -3.5 -3.5 -4 -1 0.5 1 2 0.4653 2 2.5347 0.9792 2.0208 2.5 3.5 2 4 2.5 3.5 0.9725 3.5241 -1.69 -1.9174 -2.6077 -2.6077 -1.9174 -3.3923 -4.0826 -4.0826 -3.3923 -4.475 -4.475 -1.1077 -0.4174 -0.81 -0.1546 3.1546 3.81 1.38 4.62 2.19 1.5106 1.2804 0.4344 3.5218 4.1441 3.5265 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 14 15 15 16 17 19 20 22 22 23 24 25 26 14 18 16 18 15 16 17 19 20 21 21 23 24 25 26 27 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 497 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B30000010000000000000000000000000000000003C60C1000000000000B1F400001E0050000001AD0CC19F0633F6F6C81400A003266264008288292122A40998A03EECB88D2EA2C4F9DB84342A6ED01BCAEA37B0D0130E22400102000240004480020400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-bromophenyl)-N-(cyclohexylmethyl)-6,7-dimethoxy-quinazolin-4-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-bromophenyl)-N-(cyclohexylmethyl)-6,7-dimethoxy-4-quinazolinamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-bromophenyl)-<I>N</I>-(cyclohexylmethyl)-6,7-dimethoxyquinazolin-4-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-bromophenyl)-N-(cyclohexylmethyl)-6,7-dimethoxyquinazolin-4-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-bromophenyl)-N-(cyclohexylmethyl)-6,7-dimethoxy-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]-(cyclohexylmethyl)amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H26BrN3O2/c1-28-20-12-18-19(13-21(20)29-2)26-22(16-8-10-17(24)11-9-16)27-23(18)25-14-15-6-4-3-5-7-15/h8-13,15H,3-7,14H2,1-2H3,(H,25,26,27) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UPLHXUNBKHAENQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.5 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 COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)Br)NCC4CCCCC4)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)Br)NCC4CCCCC4)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 56.3 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