59213128 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 52 53 8 8 8 7 7 7 6 6 6 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 2 2 3 3 4 4 4 5 5 6 6 7 7 7 9 10 10 11 12 12 13 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 22 23 23 23 24 24 24 25 25 26 26 27 27 28 28 29 29 30 13 23 14 24 20 25 8 16 17 8 11 9 11 8 9 10 12 13 31 15 14 32 14 18 19 33 34 35 36 37 38 21 39 22 40 21 22 41 42 43 44 45 46 47 48 26 27 28 49 29 50 30 51 30 52 53 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 52 53 2.868 2.868 10.7282 6.3981 7.2641 6.3981 5.532 6.3981 5.532 4.6381 7.2641 4.6381 3.732 3.732 8.1301 7.2641 5.532 8.1301 8.9962 9.8622 8.9962 9.8622 2 2.8718 11.5942 11.5942 12.4602 12.4602 13.3263 13.3263 4.6453 4.6453 6.9541 7.801 7.5741 5.222 4.9951 5.8421 7.5932 8.9962 8.9962 10.3991 2.3079 1.4619 1.6921 3.4918 2.8742 2.2518 11.0573 12.4602 12.4602 13.8632 13.8632 -1.0241 1.0241 2.5 -2 -0.5 1 -0.5 -1 0.5 -1.0347 0.5 1.0347 -0.5208 0.5208 1 -2.5 -2.5 2 0.5 2 2.5 1 -0.5275 2.0241 2 1 2.5 0.5 2 1 -1.6546 1.6546 -3.0369 -2.81 -1.9631 -1.9631 -2.81 -3.0369 2.31 -0.12 3.12 0.69 0.0106 -0.2196 -1.0656 2.0218 2.6441 2.0265 0.69 3.12 -0.12 2.31 0.69 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 7 9 10 12 13 15 15 18 19 20 20 25 25 26 27 28 29 8 11 9 11 8 9 10 12 13 14 14 18 19 21 22 21 22 26 27 28 29 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 520 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000000000000003C60C1000000000000B1F400001E00000000000C0C819F0633F6F7081400A003266264008288292122A00998203EEC988D2EA2C4F9DB863C2AEEC01BCAE827B0D0130E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,7-dimethoxy-N,N-dimethyl-2-(4-phenoxyphenyl)quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,7-dimethoxy-N,N-dimethyl-2-(4-phenoxyphenyl)-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,7-dimethoxy-<I>N</I>,<I>N</I>-dimethyl-2-(4-phenoxyphenyl)quinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,7-dimethoxy-N,N-dimethyl-2-(4-phenoxyphenyl)quinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,7-dimethoxy-N,N-dimethyl-2-(4-phenoxyphenyl)quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [6,7-dimethoxy-2-(4-phenoxyphenyl)quinazolin-4-yl]-dimethyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H23N3O3/c1-27(2)24-19-14-21(28-3)22(29-4)15-20(19)25-23(26-24)16-10-12-18(13-11-16)30-17-8-6-5-7-9-17/h5-15H,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NEIVXXOQXDTEIT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 401.17394160 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H23N3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 401.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C1=NC(=NC2=CC(=C(C=C21)OC)OC)C3=CC=C(C=C3)OC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C1=NC(=NC2=CC(=C(C=C21)OC)OC)C3=CC=C(C=C3)OC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 56.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 401.17394160 30 0 0 0 0 0 0 0 1 -1