70193078 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 17 8 8 7 7 7 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 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 11 14 15 15 16 16 17 17 18 18 19 19 21 21 21 22 22 22 20 11 21 12 22 8 13 13 15 26 13 14 8 9 14 10 11 23 12 24 12 25 16 17 18 27 19 28 20 29 20 30 31 32 33 34 35 36 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 2 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 10.734 2 2 5.492 7.2622 6.3981 4.5981 4.5981 3.732 3.732 2.866 2.866 6.3981 5.492 8.1301 8.9942 8.134 9.8622 9.0019 9.866 2 2 3.732 3.732 5.4848 7.2598 8.9918 7.5982 10.3979 9.0043 2.62 2 1.38 1.38 2 2.62 0.9625 1 -1 -1.0347 -1.0241 0.5208 0.5 -0.5 1 -1 0.5 -0.5 -0.5208 1.0347 -0.5275 -1.0308 0.4725 -0.5342 0.9692 0.4658 2 -2 1.62 -1.62 1.6546 -1.6442 -1.6508 0.7846 -0.8462 1.5892 2 2.62 2 -2 -2.62 -2 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 6 7 7 7 8 9 10 11 15 15 16 17 18 19 8 13 13 14 8 9 14 10 11 12 12 16 17 18 19 20 20 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 352 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B30000400000000000000000000000000000000003C6080000000000000B1F400001E02100000000C0EC19E263FD6F6C81400A003346764008288293127A009D8203EEE988D2EA2C5FBDB84342A6ED01B4AE827B0D0130E20404102000240004080820400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-chlorophenyl)-6,7-dimethoxy-quinazolin-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-chlorophenyl)-6,7-dimethoxy-2-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(4-chlorophenyl)-6,7-dimethoxyquinazolin-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-chlorophenyl)-6,7-dimethoxyquinazolin-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-chlorophenyl)-6,7-dimethoxy-quinazolin-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-chlorophenyl)-(6,7-dimethoxyquinazolin-2-yl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H14ClN3O2/c1-21-14-7-10-9-18-16(20-13(10)8-15(14)22-2)19-12-5-3-11(17)4-6-12/h3-9H,1-2H3,(H,18,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AYOBQOMUJTXCHW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 315.0774544 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H14ClN3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 315.75 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C2C(=C1)C=NC(=N2)NC3=CC=C(C=C3)Cl)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C2C(=C1)C=NC(=N2)NC3=CC=C(C=C3)Cl)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 56.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 315.0774544 22 0 0 0 0 0 0 0 1 -1