69487684 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 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 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 1 1 1 2 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 21 21 22 22 23 24 24 24 25 25 25 20 25 6 7 8 9 8 19 15 19 19 24 44 11 26 27 12 28 29 10 13 14 15 16 30 31 32 33 34 35 17 36 18 37 21 22 38 20 39 20 40 23 41 23 42 43 45 46 47 48 49 50 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 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 4.666 4.666 5.5321 4.666 6.3981 5.666 3.666 4.666 4.666 3.8 6.166 3.166 3.8 5.5321 3.8 2.9061 3.8 5.5321 5.5321 4.666 2.9061 2 2 6.3981 5.5321 6.2486 5.5584 3.7737 3.0834 5.6291 6.476 6.703 2.6291 2.856 3.703 3.2631 6.069 2.9132 3.2631 6.069 2.9132 1.4643 1.4643 6.935 7.0181 6.3981 5.7781 5.2221 6.069 5.8421 -3.75 0.25 1.75 3.25 3.25 0.25 0.25 1.25 -0.75 1.75 -0.616 -0.616 -1.25 -1.25 2.75 1.2153 -2.25 -2.25 2.75 -2.75 3.2847 1.7292 2.7708 4.25 -4.25 0.4621 0.8606 0.8606 0.4621 -0.926 -1.153 -0.306 -0.306 -1.153 -0.926 -0.94 -0.94 0.5954 -2.56 -2.56 3.9046 1.4171 3.0829 2.94 4.25 4.87 4.25 -4.7869 -4.56 -3.7131 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 8 9 9 10 10 13 14 15 16 17 18 21 22 8 19 15 19 10 13 14 15 16 17 18 21 22 20 20 23 23 1 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 407 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA0000000000000000000000000000000000000003C6080000000000000B1F400001E00100000000C0CC19E0633F6F7C81400A003266264008288292122A00998A03E6C988C2EE2C4F9DB8434286CC013C8E827B0C0000E00400000000200000080000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diethyl-(4-methoxyphenyl)-[2-(methylamino)quinazolin-4-yl]ammonium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diethyl-(4-methoxyphenyl)-[2-(methylamino)-4-quinazolinyl]ammonium IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diethyl-(4-methoxyphenyl)-[2-(methylamino)quinazolin-4-yl]azanium IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diethyl-(4-methoxyphenyl)-[2-(methylamino)quinazolin-4-yl]azanium IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diethyl-(4-methoxyphenyl)-[2-(methylamino)quinazolin-4-yl]azanium IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diethyl-(4-methoxyphenyl)-[2-(methylamino)quinazolin-4-yl]ammonium InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H25N4O/c1-5-24(6-2,15-11-13-16(25-4)14-12-15)19-17-9-7-8-10-18(17)22-20(21-3)23-19/h7-14H,5-6H2,1-4H3,(H,21,22,23)/q+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SWDHJVJZAZWFRJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 337.20283643 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H25N4O+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 337.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[N+](CC)(C1=CC=C(C=C1)OC)C2=NC(=NC3=CC=CC=C32)NC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[N+](CC)(C1=CC=C(C=C1)OC)C2=NC(=NC3=CC=CC=C32)NC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 47 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 337.20283643 25 0 0 0 0 0 0 0 1 -1