59242128 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 8 7 7 7 7 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 2 2 2 3 3 4 4 5 5 5 6 7 7 8 9 9 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 22 22 22 23 23 23 21 23 6 9 12 6 10 8 10 13 22 37 7 8 11 14 15 16 13 17 24 25 26 27 28 29 18 30 19 31 20 32 18 33 34 21 35 21 36 38 39 40 41 42 43 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 8.1301 4.666 5.5321 4.666 6.3981 4.666 3.8 3.8 5.5321 5.5321 2.9061 3.8 6.3981 2.9061 6.3981 5.5321 2 2 7.2641 6.3981 7.2641 7.2641 8.1301 2.9132 3.49 3.2631 4.11 6.6101 7.0087 2.9132 6.3981 4.9951 1.4643 1.4643 7.801 6.3981 5.8612 7.5741 7.801 6.9541 7.5101 8.1301 8.7501 -2.75 -0.75 0.75 2.25 3.25 0.25 0.75 1.75 -1.25 1.75 0.2153 -1.25 2.25 2.2847 -0.75 -2.25 0.7292 1.7708 -1.25 -2.75 -2.25 3.75 -3.75 -0.4046 -0.7131 -1.56 -1.7869 1.6674 2.3577 2.9046 -0.13 -2.56 0.4171 2.0829 -0.94 -3.37 3.56 3.2131 4.06 4.2869 -3.75 -4.37 -3.75 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 6 7 7 8 9 9 11 14 15 16 17 19 20 6 10 8 10 7 8 11 14 15 16 17 18 19 20 18 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 359 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BA0000000000000000000000000000000000000003C6080000000000000B1F400001E00100000000C0CC19F0633F6F7C81400A003266264008288292122A00998A03E6C988C6EE2C4F9DB9434286CC013C8E827B0C0000E00400000000200000080000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-methoxyphenyl)-N-methyl-2-(methylaminomethyl)quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-methoxyphenyl)-N-methyl-2-(methylaminomethyl)-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(4-methoxyphenyl)-<I>N</I>-methyl-2-(methylaminomethyl)quinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-methoxyphenyl)-N-methyl-2-(methylaminomethyl)quinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-methoxyphenyl)-N-methyl-2-(methylaminomethyl)quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-methoxyphenyl)-methyl-[2-(methylaminomethyl)quinazolin-4-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H20N4O/c1-19-12-17-20-16-7-5-4-6-15(16)18(21-17)22(2)13-8-10-14(23-3)11-9-13/h4-11,19H,12H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RRQRESKDBKHFPR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 308.16371127 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H20N4O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 308.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNCC1=NC2=CC=CC=C2C(=N1)N(C)C3=CC=C(C=C3)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNCC1=NC2=CC=CC=C2C(=N1)N(C)C3=CC=C(C=C3)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 50.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 308.16371127 23 0 0 0 0 0 0 0 1 -1