59242113 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 17 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 2 2 3 3 4 4 4 5 5 6 6 7 7 7 9 9 10 11 11 12 12 12 13 14 14 15 15 16 16 17 18 18 19 19 22 22 22 23 23 23 21 13 22 20 23 8 9 12 8 21 10 21 8 10 11 15 16 14 13 24 25 26 27 17 17 28 18 29 19 30 31 20 32 20 33 34 35 36 37 38 39 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 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 8.1301 2.868 9.8622 6.3981 7.2641 6.3981 5.532 6.3981 7.2641 5.532 4.6381 5.532 3.732 4.6381 7.2641 8.1301 3.732 8.1301 8.9962 8.9962 7.2641 2 9.8622 4.6453 5.222 4.9951 5.8421 4.6453 6.7272 8.1301 3.1963 8.1301 9.5331 2.3079 1.4619 1.6921 9.2422 9.8622 10.4822 2.9827 0.9585 -2.0173 -0.0173 1.4827 2.9827 1.4827 0.9827 -0.5173 2.4827 0.948 -0.5173 1.4619 3.0173 -1.5173 -0.0173 2.5035 -2.0173 -0.5173 -1.5173 2.4827 1.4552 -3.0173 0.328 0.0196 -0.8273 -1.0543 3.6373 -1.8273 0.6027 2.8156 -2.6373 -0.2073 1.9933 1.7631 0.9171 -3.0173 -3.6373 -3.0173 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 7 9 9 10 11 13 14 15 16 18 19 8 21 10 21 8 10 11 15 16 14 13 17 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 2021.10.14 379 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 0 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 00000371E07B30000400000000000000000000000000000000003C6080000000000000B1F400001E02000000000C0C819E0633F6F7081400A003266264008288292122A00998203E6C988C2EE2C4F9DB8434286CC013C8E827B0C0100E00400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-6-methoxy-N-(4-methoxyphenyl)-N-methyl-quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-6-methoxy-N-(4-methoxyphenyl)-N-methyl-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-6-methoxy-<I>N</I>-(4-methoxyphenyl)-<I>N</I>-methylquinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloro-6-methoxy-N-(4-methoxyphenyl)-N-methylquinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-chloranyl-6-methoxy-N-(4-methoxyphenyl)-N-methyl-quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-chloro-6-methoxy-quinazolin-4-yl)-(4-methoxyphenyl)-methyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H16ClN3O2/c1-21(11-4-6-12(22-2)7-5-11)16-14-10-13(23-3)8-9-15(14)19-17(18)20-16/h4-10H,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LAOMLJLRPLJTOW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 329.0931045 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H16ClN3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 329.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C1=CC=C(C=C1)OC)C2=NC(=NC3=C2C=C(C=C3)OC)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C1=CC=C(C=C1)OC)C2=NC(=NC3=C2C=C(C=C3)OC)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 47.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 329.0931045 23 0 0 0 0 0 0 0 1 -1