68969809 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 8 8 9 9 9 10 11 11 12 12 13 14 14 14 15 15 16 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 29 29 29 30 30 30 28 16 29 17 30 7 9 14 7 13 10 13 8 10 11 12 31 32 15 16 33 19 20 18 34 35 36 17 37 17 21 22 23 38 24 39 26 40 27 41 25 42 25 43 44 28 45 28 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 2 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 2 1 2 1 1 1 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 10.7282 2.868 2.868 6.3981 7.2641 6.3981 6.3981 5.532 7.2641 5.532 4.6381 7.2641 7.2641 5.532 4.6381 3.732 3.732 8.1301 8.1301 6.3981 8.9962 8.1301 8.1301 6.3981 7.2641 9.8622 8.9962 9.8622 2 2.8718 7.8747 7.4762 4.6453 5.222 4.9951 5.8421 4.6453 8.6671 5.8611 8.9962 7.5932 8.6671 5.8611 7.2641 10.3991 8.9962 2.3079 1.4619 1.6921 3.4918 2.8742 2.2518 4 0.4758 2.5242 -0.5 1 2.5 0.5 1 -1 2 0.4653 -2 2 -1 2.5347 0.9792 2.0208 2.5 -2.5 -2.5 2 3.5 -3.5 -3.5 -4 2.5 4 3.5 0.9725 3.5241 -1.1077 -0.4174 -0.1546 -0.4631 -1.31 -1.5369 3.1546 -2.19 -2.19 1.38 3.81 -3.81 -3.81 -4.62 2.19 4.62 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 8 8 8 8 8 8 5 5 6 6 7 8 8 10 11 12 12 15 16 18 18 19 20 21 22 23 24 26 27 7 13 10 13 8 10 11 15 16 19 20 17 17 21 22 23 24 26 27 25 25 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 525 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000010000000000000000000000000000000003C60C1000000000000B1F400001E0040000001AC0CC19F0633F6F7081400A003266264008288292122A40998203EECB88D2EA2C4F9DB84342A6EC01BCAEA37B0D0130E22400102000240004480020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-benzyl-2-(4-bromophenyl)-6,7-dimethoxy-N-methyl-quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-bromophenyl)-6,7-dimethoxy-N-methyl-N-(phenylmethyl)-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-benzyl-2-(4-bromophenyl)-6,7-dimethoxy-<I>N</I>-methylquinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-benzyl-2-(4-bromophenyl)-6,7-dimethoxy-N-methylquinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-bromophenyl)-6,7-dimethoxy-N-methyl-N-(phenylmethyl)quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzyl-[2-(4-bromophenyl)-6,7-dimethoxy-quinazolin-4-yl]-methyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H22BrN3O2/c1-28(15-16-7-5-4-6-8-16)24-19-13-21(29-2)22(30-3)14-20(19)26-23(27-24)17-9-11-18(25)12-10-17/h4-14H,15H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JAFLNZRXWIOZBF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 463.08954 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H22BrN3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 464.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(CC1=CC=CC=C1)C2=NC(=NC3=CC(=C(C=C32)OC)OC)C4=CC=C(C=C4)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(CC1=CC=CC=C1)C2=NC(=NC3=CC(=C(C=C32)OC)OC)C4=CC=C(C=C4)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 47.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 463.08954 30 0 0 0 0 0 0 0 1 -1