70192479 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 9 9 9 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 2 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 12 12 13 13 14 14 16 18 19 19 20 20 22 22 23 24 24 24 25 25 25 21 21 21 16 24 17 25 11 15 28 10 15 15 18 10 13 18 14 12 19 20 21 16 26 17 27 17 29 22 30 23 31 23 32 33 34 35 36 37 38 39 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 2 1 1 1 1 1 2 1 1 1 1 1 2 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 7.9904 8.9865 9.9904 2 2 7.2622 5.492 6.3981 4.5981 4.5981 8.1301 8.9942 3.732 3.732 6.3981 2.866 2.866 5.492 8.134 9.8622 8.9904 9.0019 9.866 2 2 3.732 3.732 7.2598 5.4848 7.5982 10.3979 9.0043 10.4041 2.62 2 1.38 1.38 2 2.62 -1.5116 -2.5154 -1.5193 1.5154 -0.4846 -0.5087 -0.5193 1.0362 1.0154 0.0154 -0.0121 -0.5154 1.5154 -0.4846 -0.0054 1.0154 0.0154 1.5501 0.9879 -0.0188 -1.5154 1.4846 0.9812 2.5154 -1.4846 2.1354 -1.1046 -1.1287 2.17 1.3 -0.3308 2.1046 1.2892 2.5154 3.1354 2.5154 -1.4846 -2.1046 -1.4846 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 9 9 9 10 11 11 12 13 14 16 19 20 22 10 15 15 18 10 13 18 14 12 19 20 16 17 17 22 23 23 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 438 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07B31800000000000000000000000000000000000003C6080000000000000B1F400001F00100000000C0CC19E163FD6F6C81400A003346764008288293122A009D8203EEC988D2EA2C4F9DB84342A6ED01B4AE827B0D0130E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-N-[2-(trifluoromethyl)phenyl]quinazolin-2-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-N-[2-(trifluoromethyl)phenyl]-2-quinazolinamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-<I>N</I>-[2-(trifluoromethyl)phenyl]quinazolin-2-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-N-[2-(trifluoromethyl)phenyl]quinazolin-2-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-N-[2-(trifluoromethyl)phenyl]quinazolin-2-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (6,7-dimethoxyquinazolin-2-yl)-[2-(trifluoromethyl)phenyl]amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H14F3N3O2/c1-24-14-7-10-9-21-16(23-13(10)8-15(14)25-2)22-12-6-4-3-5-11(12)17(18,19)20/h3-9H,1-2H3,(H,21,22,23) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PFWOFZDRNFAPTF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 349.10381118 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H14F3N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 349.31 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)C=NC(=N2)NC3=CC=CC=C3C(F)(F)F)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)C=NC(=N2)NC3=CC=CC=C3C(F)(F)F)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 56.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 349.10381118 25 0 0 0 0 0 0 0 1 -1