57938780 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 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 26 2 27 2 29 2 30 2 1 1 2 2 2 3 3 4 4 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 19 20 20 20 21 21 21 18 21 5 7 9 5 13 8 13 6 8 10 11 12 14 22 23 24 15 25 16 26 17 27 20 19 28 19 31 18 29 18 30 32 33 34 35 36 37 38 1 1 1 1 1 2 1 1 2 1 1 2 2 1 2 1 1 1 1 1 1 1 2 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 8.1301 4.666 5.5321 4.666 4.666 3.8 5.5321 3.8 3.8 2.9061 6.3981 5.5321 5.5321 2.9061 2 7.2641 6.3981 7.2641 2 6.3981 8.1301 3.49 3.2631 4.11 2.9132 6.3981 4.9951 2.9132 7.801 6.3981 1.4643 1.4643 6.7081 6.935 6.0881 7.5101 8.1301 8.7501 -2.0173 -0.0173 1.4827 2.9827 0.9827 1.4827 -0.5173 2.4827 -0.5173 0.948 -0.0173 -1.5173 2.4827 3.0173 1.4619 -0.5173 -2.0173 -1.5173 2.5035 2.9827 -3.0173 0.0196 -0.8273 -1.0543 0.328 0.6027 -1.8273 3.6373 -0.2073 -2.6373 1.1498 2.8156 2.4457 3.2927 3.5196 -3.0173 -3.6373 -3.0173 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 6 6 7 7 8 10 11 12 14 15 16 17 5 13 8 13 6 8 10 11 12 14 15 16 17 19 19 18 18 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 330 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B20000000000000000000000000000000000000003C6080000000000000B1F400001E00000000000C0C819F0633F6F7081400A003266264008288292122A00998203E6C988C2EE2C4F9DB8434286CC013C8E827B0C0000E00400000000200000080000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,2-dimethyl-N-(2,3,5,6-tetradeuterio-4-methoxy-phenyl)quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,2-dimethyl-N-(2,3,5,6-tetradeuterio-4-methoxyphenyl)-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>,2-dimethyl-<I>N</I>-(2,3,5,6-tetradeuterio-4-methoxyphenyl)quinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,2-dimethyl-N-(2,3,5,6-tetradeuterio-4-methoxyphenyl)quinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,2-dimethyl-N-(2,3,5,6-tetradeuterio-4-methoxy-phenyl)quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl-(2-methylquinazolin-4-yl)-(2,3,5,6-tetradeuterio-4-methoxy-phenyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H17N3O/c1-12-18-16-7-5-4-6-15(16)17(19-12)20(2)13-8-10-14(21-3)11-9-13/h4-11H,1-3H3/i8D,9D,10D,11D InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SNHCRNMVYDHVDT-OCFVFILASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 283.162269158 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H17N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 283.36 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC2=CC=CC=C2C(=N1)N(C)C3=CC=C(C=C3)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 [2H]C1=C(C(=C(C(=C1N(C)C2=NC(=NC3=CC=CC=C32)C)[2H])[2H])OC)[2H] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 38.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 283.162269158 21 0 0 0 0 0 0 4 1 -1