70193040 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 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 15 15 16 16 18 18 19 19 21 21 22 24 24 24 25 25 25 23 23 23 14 24 17 25 10 20 12 20 20 32 33 10 12 13 11 16 19 15 14 26 17 17 27 18 28 21 23 22 29 22 30 31 34 35 36 37 38 39 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 2 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 39 4.166 3.8 5.166 2.868 2.868 7.2641 6.3981 8.1301 5.532 6.3981 6.3981 5.532 4.6381 3.732 4.6381 5.532 3.732 5.532 7.2641 7.2641 6.3981 7.2641 4.666 2 2.8718 4.6453 4.6453 4.9951 7.801 6.3981 7.801 8.1301 8.6671 2.3079 1.4619 1.6921 3.4918 2.8742 2.2518 -1.713 -3.0791 -3.4451 0.3968 2.4451 0.9209 2.4209 2.4209 0.9209 0.4209 -0.5791 1.9209 0.3863 0.9001 2.4556 -1.0791 1.9418 -2.0791 -1.0791 1.9209 -2.5791 -2.0791 -2.5791 0.8934 3.4451 -0.2337 3.0756 -0.7691 -0.7691 -3.1991 -2.3891 3.0409 2.1109 1.4316 1.2014 0.3553 3.4427 4.0651 3.4475 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 9 9 9 11 11 12 13 14 15 16 18 19 21 10 20 12 20 10 12 13 16 19 15 14 17 17 18 21 22 22 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 451 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07B31800000000000000000000000000000000000003C6080000000000000B1F400001F00100000000C0C819E1233D6F6481400A003246264008288292122A009982036EC988D2EA2C4F9DB84342A6EC01B4AE827B0D0F30E20400302000240004080060400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-4-[3-(trifluoromethyl)phenyl]quinazolin-2-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-4-[3-(trifluoromethyl)phenyl]-2-quinazolinamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-4-[3-(trifluoromethyl)phenyl]quinazolin-2-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-4-[3-(trifluoromethyl)phenyl]quinazolin-2-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-4-[3-(trifluoromethyl)phenyl]quinazolin-2-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [6,7-dimethoxy-4-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H14F3N3O2/c1-24-13-7-11-12(8-14(13)25-2)22-16(21)23-15(11)9-4-3-5-10(6-9)17(18,19)20/h3-8H,1-2H3,(H2,21,22,23) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GGYPAPKSNCLTLU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.7 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)N)C3=CC(=CC=C3)C(F)(F)F)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)C(=NC(=N2)N)C3=CC(=CC=C3)C(F)(F)F)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 70.3 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