70192797 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 40 9 9 9 8 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 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 17 17 18 19 20 20 21 21 22 22 23 24 24 24 25 25 25 26 26 26 14 24 15 25 19 26 16 17 30 11 16 16 18 11 12 18 13 14 27 15 28 15 19 20 29 21 22 31 23 32 23 33 34 35 36 37 38 39 40 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 2 1 2 1 2 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 40 10.3578 10.7185 9.3511 2 2 8.9904 7.2622 5.492 6.3981 4.5981 4.5981 3.732 3.732 2.866 2.866 6.3981 8.1301 5.492 8.9942 8.134 9.8622 9.0019 9.866 2 2 9.8544 3.732 3.732 5.4848 7.2598 7.5982 10.3979 9.0043 10.4041 2.62 2 1.38 1.38 2 2.62 -0.9709 -2.3384 -2.6991 1.6991 -0.3009 -1.3317 -0.325 -0.3355 1.2199 1.1991 0.1991 1.6991 -0.3009 1.1991 0.1991 0.1783 0.1716 1.7338 -0.3317 1.1716 0.165 1.6683 1.165 2.6991 -1.3009 -1.835 2.3191 -0.9209 2.3537 -0.945 1.4837 -0.1471 2.2883 1.4729 2.6991 3.3191 2.6991 -1.3009 -1.9209 -1.3009 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 11 12 13 14 17 17 19 20 21 22 11 16 16 18 11 12 18 13 14 15 15 19 20 21 22 23 23 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 455 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07B31800000000000000000000000000000000000003C6080000000000000B1F400001F00100000000C0CC19E163FD6F6C81400A003346764008288293122A009D8203FEC988F2EA2C4F9DB85342A6ED01B5AE827B0D0130E2040010200025000408002040004A000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-N-[2-(trifluoromethoxy)phenyl]quinazolin-2-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-N-[2-(trifluoromethoxy)phenyl]-2-quinazolinamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-<I>N</I>-[2-(trifluoromethoxy)phenyl]quinazolin-2-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-N-[2-(trifluoromethoxy)phenyl]quinazolin-2-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-N-[2-(trifluoromethyloxy)phenyl]quinazolin-2-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (6,7-dimethoxyquinazolin-2-yl)-[2-(trifluoromethoxy)phenyl]amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H14F3N3O3/c1-24-14-7-10-9-21-16(23-12(10)8-15(14)25-2)22-11-5-3-4-6-13(11)26-17(18,19)20/h3-9H,1-2H3,(H,21,22,23) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MTEOMQWPAWHSPT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.09872580 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H14F3N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.31 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)C=NC(=N2)NC3=CC=CC=C3OC(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=C3OC(F)(F)F)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 65.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.09872580 26 0 0 0 0 0 0 0 1 -1