69672937 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 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 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 5 5 5 6 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 22 22 23 24 24 24 25 25 25 26 26 26 21 26 6 9 7 9 10 18 6 7 11 8 12 13 16 10 14 17 27 19 28 21 30 15 29 20 24 22 31 19 32 20 25 33 34 23 23 35 36 37 38 39 40 41 42 43 44 45 1 1 2 1 1 2 1 2 1 1 2 1 2 2 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 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 6.3981 5.5321 4.666 6.3981 3.8 4.666 3.8 4.666 5.5321 6.3981 2.9061 2.9061 5.5321 7.2641 8.1301 3.8 2 7.2641 2 8.1301 5.5321 3.8 4.666 8.9962 7.2641 6.3981 2.9132 2.9132 7.2641 6.069 3.2631 1.4643 1.4643 8.6671 3.2631 4.666 8.6862 9.5331 9.3062 7.8841 7.2641 6.6441 5.7781 6.3981 7.0181 -3.25 0.25 1.75 2.75 0.25 -0.25 1.25 -1.25 1.25 1.75 -0.2847 1.7847 -1.75 1.25 1.75 -1.75 0.2292 3.25 1.2708 2.75 -2.75 -2.75 -3.25 1.25 4.25 -4.25 -0.9046 2.4046 0.63 -1.44 -1.44 -0.0829 1.5829 3.06 -3.06 -3.87 0.7131 0.94 1.7869 4.25 4.87 4.25 -4.25 -4.87 -4.25 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 10 11 12 13 14 15 16 17 18 21 22 6 9 7 9 10 18 6 7 11 12 13 16 14 17 19 21 15 20 22 19 20 23 23 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 459 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B20000000000000000000000000000000000000003C7881000000000000B1FC00001E00000000000C0C819F0233D6F6081400A003266264008288292122A0099820366C988C6EE2C4F9DB9434286CC013C8E827B0C0F00E00000100000200000000020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4,6-dimethyl-2-pyridyl)-4-(3-methoxyphenyl)quinazoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4,6-dimethyl-2-pyridinyl)-4-(3-methoxyphenyl)quinazoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4,6-dimethylpyridin-2-yl)-4-(3-methoxyphenyl)quinazoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4,6-dimethylpyridin-2-yl)-4-(3-methoxyphenyl)quinazoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4,6-dimethylpyridin-2-yl)-4-(3-methoxyphenyl)quinazoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4,6-dimethyl-2-pyridyl)-4-(3-methoxyphenyl)quinazoline InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H19N3O/c1-14-11-15(2)23-20(12-14)22-24-19-10-5-4-9-18(19)21(25-22)16-7-6-8-17(13-16)26-3/h4-13H,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NJWMOGBAGHUTHP-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 341.152812238 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H19N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 341.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=NC(=C1)C2=NC3=CC=CC=C3C(=N2)C4=CC(=CC=C4)OC)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=NC(=C1)C2=NC3=CC=CC=C3C(=N2)C4=CC(=CC=C4)OC)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 47.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 341.152812238 26 0 0 0 0 0 0 0 1 -1