70650632 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 8 8 7 7 7 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 2 2 3 3 3 4 4 5 5 6 6 6 7 9 9 10 10 11 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 21 21 22 22 22 11 21 12 22 8 14 25 7 13 8 13 7 8 9 10 11 23 12 24 12 15 16 17 26 27 28 18 29 19 30 20 31 20 32 33 34 35 36 37 38 39 1 1 1 1 1 1 1 1 2 2 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 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 2.866 2.866 6.3465 6.358 7.2641 5.4641 5.4641 6.358 4.5981 4.5981 3.732 3.732 7.2641 7.2067 8.1282 7.1951 8.0784 8.0553 8.9386 8.927 2 2.866 4.5981 4.5981 5.806 8.4403 8.6639 7.8161 6.6546 8.0856 8.0481 9.4791 9.4604 2.31 1.4631 1.69 3.486 2.866 2.246 0.0272 2.0272 -1.0074 2.0619 0.5064 0.5272 1.5272 -0.0074 0.0272 2.0272 0.5272 1.5272 1.5481 -1.5173 2.0514 -2.5173 -1.0274 -3.0272 -1.5374 -2.5373 0.5272 3.0272 -0.5928 2.6472 -1.3111 1.5157 2.3635 2.5871 -2.821 -0.4074 -3.6472 -1.2336 -2.8535 1.0642 0.8372 -0.0097 3.0272 3.6472 3.0272 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 6 6 7 9 10 11 14 14 16 17 18 19 7 13 8 13 7 8 9 10 11 12 12 16 17 18 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 349 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000000000000003C6080000000000000B1F400001E00100000000C0C819F0233F6F6C81400A003266264008288292122A009982036EC988D2EE2C4F9DB84342A6ED01BCAE827B0D0130E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,7-dimethoxy-2-methyl-N-phenyl-quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,7-dimethoxy-2-methyl-N-phenyl-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,7-dimethoxy-2-methyl-<I>N</I>-phenylquinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,7-dimethoxy-2-methyl-N-phenylquinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,7-dimethoxy-2-methyl-N-phenyl-quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6,7-dimethoxy-2-methyl-quinazolin-4-yl)-phenyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H17N3O2/c1-11-18-14-10-16(22-3)15(21-2)9-13(14)17(19-11)20-12-7-5-4-6-8-12/h4-10H,1-3H3,(H,18,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FYRHPGLUVXXUMD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 295.132076794 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H17N3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 295.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC2=CC(=C(C=C2C(=N1)NC3=CC=CC=C3)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC2=CC(=C(C=C2C(=N1)NC3=CC=CC=C3)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 56.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 295.132076794 22 0 0 0 0 0 0 0 1 -1