71181249 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 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 6 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 5 6 6 7 7 7 8 9 9 10 11 11 13 14 14 15 15 16 16 17 18 18 18 19 20 20 20 21 21 22 22 22 23 23 24 25 25 26 10 19 12 19 12 22 36 24 26 6 8 11 9 14 8 10 12 27 15 18 13 13 28 29 17 30 16 31 17 20 32 33 34 35 21 37 38 39 23 24 40 41 42 25 43 44 26 45 46 1 2 2 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 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 8.1224 8.9884 8.1224 10.7205 5.4564 4.5923 7.2564 6.3624 3.7243 7.2564 5.4564 8.1224 6.3624 4.5961 2.8602 2.8641 3.732 3.7205 8.9884 2 9.8544 8.9884 10.7205 9.8544 11.5865 11.5865 6.3696 4.9206 6.3696 5.1343 2.3221 3.7344 4.3405 3.7181 3.1005 7.5855 1.6879 1.4643 2.3121 8.6784 9.5254 9.2984 10.7205 9.3175 12.1234 12.1234 1.0171 -0.4829 -1.9829 2.5171 -0.5037 -1.0071 -0.4829 -1.0176 -0.5104 0.5171 0.5379 -0.9829 1.0517 -2.0071 -1.0138 -2.0137 -2.5104 0.4896 0.5171 -2.5171 1.0171 -2.4829 0.5171 2.0171 1.0171 2.0171 -1.6375 0.85 1.6717 -2.315 -0.7058 -3.1304 0.492 1.1096 0.4872 -2.2929 -1.9813 -2.8291 -3.0528 -3.0199 -2.7929 -1.946 -0.1029 2.3271 0.7071 2.3271 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 4 4 5 5 6 6 7 7 7 9 10 11 14 15 16 21 21 23 25 10 19 12 19 24 26 8 11 9 14 8 10 12 15 13 13 17 16 17 23 24 25 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 455 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 1 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 00000371E07B80000000000000000000000000000000000000003C7881000000000000B1FC00001C00100000000C08C11F043FF0F6C81000A003366764008280293102A009D8A03864988828E2C0D9D1842408688002C8C8271080C00EC8000200001200009000040000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(2,4-dimethylphenyl)-N-methyl-2-(3-pyridyl)quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(2,4-dimethylphenyl)-N-methyl-2-(3-pyridinyl)-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(2,4-dimethylphenyl)-<I>N</I>-methyl-2-pyridin-3-ylquinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(2,4-dimethylphenyl)-N-methyl-2-pyridin-3-ylquinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(2,4-dimethylphenyl)-N-methyl-2-pyridin-3-yl-quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [6-(2,4-dimethylphenyl)-2-(3-pyridyl)quinazolin-4-yl]-methyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H20N4/c1-14-6-8-18(15(2)11-14)16-7-9-20-19(12-16)22(23-3)26-21(25-20)17-5-4-10-24-13-17/h4-13H,1-3H3,(H,23,25,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BUZADWNHJSOPLR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 340.16879665 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H20N4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 340.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(C=C1)C2=CC3=C(C=C2)N=C(N=C3NC)C4=CN=CC=C4)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(C=C1)C2=CC3=C(C=C2)N=C(N=C3NC)C4=CN=CC=C4)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 50.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 340.16879665 26 0 0 0 0 0 0 0 1 -1