69673148 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 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 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 5 5 5 6 7 8 8 9 9 10 11 11 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 24 24 24 25 25 25 12 25 6 10 7 10 13 20 6 7 9 8 11 15 16 12 26 13 14 27 14 17 28 18 29 19 30 22 31 21 32 21 33 23 24 34 23 35 36 37 38 39 40 41 42 1 1 2 1 1 2 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 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 2.868 7.2641 6.3981 8.9962 5.532 6.3981 5.532 6.3981 4.6381 7.2641 4.6381 3.732 8.1301 3.732 7.2641 5.532 8.1301 7.2641 5.532 9.8622 6.3981 8.9962 9.8622 10.7282 2 4.6453 4.6453 3.1963 7.801 4.9951 7.5932 7.801 4.9951 6.3981 8.9962 10.3991 10.4182 11.2651 11.0382 2.3079 1.4619 1.6921 -0.2742 0.25 1.75 1.25 0.25 -0.25 1.25 -1.25 -0.2847 1.25 1.7847 0.2292 1.75 1.2708 -1.75 -1.75 2.75 -2.75 -2.75 1.75 -3.25 3.25 2.75 1.25 0.2225 -0.9046 2.4046 1.5829 -1.44 -1.44 3.06 -3.06 -3.06 -3.87 3.87 3.06 0.7131 0.94 1.7869 0.7606 0.5304 -0.3156 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 5 5 5 7 8 8 9 11 12 13 15 16 17 18 19 20 22 6 10 7 10 13 20 6 7 9 11 15 16 12 14 14 17 18 19 22 21 21 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 425 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B20000000000000000000000000000000000000003C7881000000000000B1FC00001E00000000000C0C819F0233D6F6081400A003266264008288292122A0099820366C988C6EE2C4F9DB9434286CC013C8E827B0C0F00E00400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-methoxy-2-(6-methyl-2-pyridyl)-4-phenyl-quinazoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-methoxy-2-(6-methyl-2-pyridinyl)-4-phenylquinazoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-methoxy-2-(6-methylpyridin-2-yl)-4-phenylquinazoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-methoxy-2-(6-methylpyridin-2-yl)-4-phenylquinazoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-methoxy-2-(6-methylpyridin-2-yl)-4-phenyl-quinazoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-methoxy-2-(6-methyl-2-pyridyl)-4-phenyl-quinazoline InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H17N3O/c1-14-7-6-10-19(22-14)21-23-18-12-11-16(25-2)13-17(18)20(24-21)15-8-4-3-5-9-15/h3-13H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HVFWSVJMVBBLIQ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 327.137162174 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H17N3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 327.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC(=CC=C1)C2=NC3=C(C=C(C=C3)OC)C(=N2)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC(=CC=C1)C2=NC3=C(C=C(C=C3)OC)C(=N2)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 47.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 327.137162174 25 0 0 0 0 0 0 0 1 -1