55393903 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 41 42 43 44 45 46 47 48 49 50 9 9 9 8 7 7 7 7 6 6 6 6 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 1 1 1 1 1 2 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 24 24 25 26 26 27 27 28 29 29 29 13 14 9 10 11 16 21 44 21 25 23 25 12 30 31 13 32 33 14 34 35 15 17 36 37 38 39 16 18 40 41 19 42 20 43 20 45 46 22 23 24 26 27 47 29 28 48 28 49 50 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 2 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 41 42 43 44 45 46 47 48 49 50 6.8981 7.2641 5.8981 9.8622 8.1301 4.666 5.5321 4.666 7.2641 8.9962 8.1301 6.3981 9.8622 8.9962 5.5321 5.5321 6.3981 4.666 5.5321 4.666 4.666 3.8 3.8 2.9061 5.5321 2.9061 2 2 6.3981 7.6626 6.8656 9.3947 8.5976 7.5196 7.9181 10.4728 10.0742 8.5976 9.3947 6.1426 5.7441 6.935 4.1291 4.1291 5.5321 4.1291 2.9132 2.9132 1.4643 1.4643 1.951 3.317 3.683 -3.183 -2.183 -0.183 1.317 2.817 -1.683 -1.683 -3.183 -2.183 -2.183 -3.683 -1.683 -0.683 -3.183 -2.183 -3.683 -3.183 0.817 1.317 2.317 0.7823 2.317 2.8516 1.2962 2.3378 2.817 -1.2081 -1.2081 -1.2081 -1.2081 -3.0753 -3.7656 -2.2907 -1.6004 -4.158 -4.158 -0.7907 -0.1004 -3.493 -1.873 -0.493 -4.303 -3.493 0.1624 3.4716 0.9841 2.6499 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 12 12 15 17 18 19 21 22 22 23 24 26 27 21 25 23 25 15 17 18 19 20 20 22 23 24 26 27 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 515 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BA1800000000000000000000000000000000000003C7881000000000000B1F400001F00100000000C08E19F1631F0F7C81400A003266264008280292102A00998A03864988A28A2C0D9D1872408688002D8C8271080800E80000000001200000000000000240000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[[2-(morpholinomethyl)phenyl]methyl]-2-(trifluoromethyl)quinazolin-4-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[[2-(4-morpholinylmethyl)phenyl]methyl]-2-(trifluoromethyl)-4-quinazolinamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-(trifluoromethyl)quinazolin-4-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-(trifluoromethyl)quinazolin-4-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-(trifluoromethyl)quinazolin-4-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-(morpholinomethyl)benzyl]-[2-(trifluoromethyl)quinazolin-4-yl]amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H21F3N4O/c22-21(23,24)20-26-18-8-4-3-7-17(18)19(27-20)25-13-15-5-1-2-6-16(15)14-28-9-11-29-12-10-28/h1-8H,9-14H2,(H,25,26,27) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WTPNEIVVUCWVCN-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 2021.05.07 402.16674579 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H21F3N4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1COCCN1CC2=CC=CC=C2CNC3=NC(=NC4=CC=CC=C43)C(F)(F)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1COCCN1CC2=CC=CC=C2CNC3=NC(=NC4=CC=CC=C43)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 50.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.16674579 29 0 0 0 0 0 0 0 1 -1