71179810 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 17 17 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 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 12 12 13 13 14 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25 26 26 27 27 27 28 28 28 29 23 24 14 27 15 28 11 17 32 10 16 11 16 22 29 10 11 12 13 14 30 15 31 15 18 19 20 21 22 24 33 23 34 26 35 36 25 25 37 29 38 39 40 41 42 43 44 45 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 2 2 1 1 1 1 2 1 2 1 1 2 1 1 2 1 2 1 1 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 40 41 42 43 44 45 9.8622 8.1301 2.868 2.868 6.3981 6.3981 7.2641 8.9962 5.532 5.532 6.3981 4.6381 4.6381 3.732 3.732 7.2641 7.2641 8.1301 7.2641 8.1301 8.9962 8.1301 8.9962 8.1301 8.9962 9.8622 2 2.8718 9.8622 4.6453 4.6453 5.8611 6.7272 8.1301 8.9962 7.5932 9.5331 10.3991 2.3079 1.4619 1.6921 3.4918 2.8742 2.2518 10.3991 -0.75 -3.75 0.2258 2.2742 -0.75 2.25 0.75 3.75 0.75 1.75 0.25 0.2153 2.2847 0.7292 1.7708 1.75 -1.25 2.25 -2.25 -0.75 1.75 3.25 -1.25 -2.75 -2.25 2.25 0.7225 3.2741 3.25 -0.4046 2.9046 -1.06 -2.56 -0.13 1.13 3.56 -2.56 1.94 1.2606 1.0304 0.1844 3.2718 3.8941 3.2765 3.56 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 8 9 9 9 10 12 13 14 17 17 18 18 19 20 21 23 24 26 10 16 11 16 22 29 10 11 12 13 14 15 15 19 20 21 22 24 23 26 25 25 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 521 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000600000000000000000000000000000000003C7881000000000000B1FC00001E02100000000C0EC19F263FF6F6C81400A003366764008288293127A009D8203EEE988D2EE2C5FBDB84342A6ED01BCAE827B0D0130E20400102028240004080020405048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3,5-dichlorophenyl)-6,7-dimethoxy-2-(3-pyridyl)quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3,5-dichlorophenyl)-6,7-dimethoxy-2-(3-pyridinyl)-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(3,5-dichlorophenyl)-6,7-dimethoxy-2-pyridin-3-ylquinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(3,5-dichlorophenyl)-6,7-dimethoxy-2-pyridin-3-ylquinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3,5-bis(chloranyl)phenyl]-6,7-dimethoxy-2-pyridin-3-yl-quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3,5-dichlorophenyl)-[6,7-dimethoxy-2-(3-pyridyl)quinazolin-4-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H16Cl2N4O2/c1-28-18-9-16-17(10-19(18)29-2)26-20(12-4-3-5-24-11-12)27-21(16)25-15-7-13(22)6-14(23)8-15/h3-11H,1-2H3,(H,25,26,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HTMWKBJCOZFVSN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 426.0650312 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H16Cl2N4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 427.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CN=CC=C3)NC4=CC(=CC(=C4)Cl)Cl)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CN=CC=C3)NC4=CC(=CC(=C4)Cl)Cl)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 69.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 426.0650312 29 0 0 0 0 0 0 0 1 -1