59213168 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 51 8 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 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 17 18 18 18 20 21 21 22 22 23 23 24 25 25 25 26 26 26 27 27 27 10 11 15 27 7 8 9 16 19 16 20 19 25 26 10 28 29 11 30 31 12 14 32 33 34 35 13 36 15 16 17 37 17 38 19 20 21 22 23 39 24 40 24 41 42 43 44 45 46 47 48 49 50 51 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 2 1 1 1 1 2 1 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 40 41 42 43 44 45 46 47 48 49 50 51 10.7282 5.5321 8.9962 5.5321 4.666 4.666 9.8622 8.9962 8.1301 10.7282 9.8622 7.2641 6.3981 8.1301 6.3981 5.5321 7.2641 3.8 4.666 3.8 2.9061 2.9061 2 2 5.5321 3.8 5.5321 10.2607 9.4637 8.3856 8.7841 11.3388 10.9403 9.4637 10.2607 7.2641 8.6671 7.2641 2.9132 2.9132 1.4643 1.4643 5.2221 6.069 5.8421 3.49 3.2631 4.11 6.1521 5.5321 4.9121 -1 2 0 -1 0.5 -2.5 0.5 -1 0.5 0 -1.5 0 0.5 1.5 1.5 0 2 -1 -1.5 0 -1.5347 0.5347 -1.0208 0.0208 -3 -3 3 0.9749 0.9749 -0.8923 -1.5826 -0.1077 0.5826 -1.975 -1.975 -0.62 1.81 2.62 -2.1546 1.1546 -1.3329 0.3329 -3.5369 -3.31 -2.4631 -2.4631 -3.31 -3.5369 3 3.62 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 9 9 12 13 14 15 18 18 18 20 21 22 23 16 19 16 20 12 14 13 15 17 17 19 20 21 22 23 24 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 471 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 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 00000371E07BB0000000000000000000000000000000000000003C7881000000000000B1F400001E00000000000C0CE19F0633F6F7081400A003266264008288292122A00998203E6C988E2EA2C4F9DB8734286EC013D8E827B0C0200E00400040000A00000080008000140000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-methoxy-5-morpholino-phenyl)-N,N-dimethyl-quinazolin-4-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-methoxy-5-(4-morpholinyl)phenyl]-N,N-dimethyl-4-quinazolinamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-methoxy-5-morpholin-4-ylphenyl)-<I>N</I>,<I>N</I>-dimethylquinazolin-4-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-methoxy-5-morpholin-4-ylphenyl)-N,N-dimethylquinazolin-4-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-methoxy-5-morpholin-4-yl-phenyl)-N,N-dimethyl-quinazolin-4-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-(2-methoxy-5-morpholino-phenyl)quinazolin-4-yl]-dimethyl-amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H24N4O2/c1-24(2)21-16-6-4-5-7-18(16)22-20(23-21)17-14-15(8-9-19(17)26-3)25-10-12-27-13-11-25/h4-9,14H,10-13H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NDLUZIAGTYVXIQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 364.18992602 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H24N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 364.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)C1=NC(=NC2=CC=CC=C21)C3=C(C=CC(=C3)N4CCOCC4)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)C1=NC(=NC2=CC=CC=C21)C3=C(C=CC(=C3)N4CCOCC4)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 50.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 364.18992602 27 0 0 0 0 0 0 0 1 -1