68861951 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 56 35 8 8 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 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 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 14 15 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 8 10 11 9 12 38 12 18 16 18 9 30 31 32 33 14 34 35 15 36 37 13 16 17 39 40 41 42 43 44 19 20 45 22 21 46 21 23 24 25 47 26 48 27 49 27 50 51 52 53 54 55 56 1 1 1 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 2 1 1 1 1 1 1 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 56 10.7282 2.868 2.868 8.1301 6.3981 7.2641 6.3981 7.2641 7.2641 8.1301 8.9962 6.3981 5.532 8.9962 9.8622 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 6.6535 7.052 7.8747 7.4762 7.5195 7.9181 9.3947 8.5976 5.8611 8.6862 9.5331 9.3062 9.5522 10.3991 10.1722 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 -2.5 -0.5 1 2.5 -2 -1 -3.5 -2 0.5 1 -4 -2.5 2 0.4653 2 2.5347 0.9792 2.0208 2.5 3.5 2 4 2.5 3.5 0.9725 3.5241 -1.8923 -2.5826 -1.1077 -0.4174 -3.3923 -4.0826 -1.525 -1.525 -0.81 -4.5369 -4.31 -3.4631 -3.0369 -2.81 -1.9631 -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 6 6 7 7 12 13 13 16 17 19 20 22 22 23 24 25 26 12 18 16 18 13 16 17 19 20 21 21 23 24 25 26 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 474 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000010000000000000000000000000000000003C6080000000000000B1F400001E0050000001AC0CC19F0633F6F7C81400A003266264008288292122A40998A03EECB88D6EA2C4F9DB94342A6ED01BCAEA37B0D0130E22400102000240004480020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(4-bromophenyl)-6,7-dimethoxy-quinazolin-4-yl]-N',N'-diethyl-ethane-1,2-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(4-bromophenyl)-6,7-dimethoxy-4-quinazolinyl]-N',N'-diethylethane-1,2-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[2-(4-bromophenyl)-6,7-dimethoxyquinazolin-4-yl]-<I>N</I>&apos;,<I>N</I>&apos;-diethylethane-1,2-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(4-bromophenyl)-6,7-dimethoxyquinazolin-4-yl]-N',N'-diethylethane-1,2-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(4-bromophenyl)-6,7-dimethoxy-quinazolin-4-yl]-N',N'-diethyl-ethane-1,2-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-(4-bromophenyl)-6,7-dimethoxy-quinazolin-4-yl]amino]ethyl-diethyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H27BrN4O2/c1-5-27(6-2)12-11-24-22-17-13-19(28-3)20(29-4)14-18(17)25-21(26-22)15-7-9-16(23)10-8-15/h7-10,13-14H,5-6,11-12H2,1-4H3,(H,24,25,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VYNHQBSYPMBWEZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 458.13174 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H27BrN4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 459.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)CCNC1=NC(=NC2=CC(=C(C=C21)OC)OC)C3=CC=C(C=C3)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)CCNC1=NC(=NC2=CC(=C(C=C21)OC)OC)C3=CC=C(C=C3)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 59.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 458.13174 29 0 0 0 0 0 0 0 1 -1