71181208 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 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 1 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 8 9 9 10 10 11 13 14 14 15 15 16 16 16 17 18 19 19 20 20 20 21 21 21 22 22 23 24 24 25 7 13 12 13 12 21 33 23 25 7 10 12 8 9 11 8 26 14 15 11 27 28 19 17 29 18 30 17 18 20 31 32 22 23 34 35 36 38 39 40 24 37 41 25 42 43 1 2 2 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 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 8.1224 8.9884 8.1224 10.7205 7.2564 5.4564 7.2564 6.3624 4.5923 6.3624 5.4564 8.1224 8.9884 3.7243 4.5961 2.8641 2.8602 3.732 9.8544 2 8.9884 10.7205 9.8544 11.5865 11.5865 6.3696 6.3696 4.9206 3.7219 5.1343 2.3221 3.7344 7.5855 2.3121 1.4643 1.6879 10.7205 8.6784 9.5254 9.2984 9.3175 12.1234 12.1234 0.9829 -0.5171 -2.0171 2.4829 -0.5171 0.5037 0.4829 1.0176 1.0071 -1.0517 -0.5379 -1.0171 0.4829 0.5104 2.0071 2.0137 1.0138 2.5104 0.9829 2.5171 -2.5171 0.4829 1.9829 0.9829 1.9829 1.6375 -1.6717 -0.85 -0.1096 2.315 0.7058 3.1304 -2.3271 3.0528 2.8291 1.9813 -0.1371 -3.054 -2.8271 -1.9801 2.2929 0.6729 2.2929 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 5 6 6 7 9 9 10 14 15 16 16 19 19 22 24 7 13 12 13 23 25 7 10 12 8 11 8 14 15 11 17 18 17 18 22 23 24 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 420 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 1 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 00000371E07B80000000000000000000000000000000000000003C7881000000000000B1FC00001C00100000000C08C11F043FF0F6C81000A003366764008280293102A009D8A03864988828E2C0D9D1842408688002C8C8271080C00EC0000040000200008000008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methyl-7-(p-tolyl)-2-(3-pyridyl)quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methyl-7-(4-methylphenyl)-2-(3-pyridinyl)-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-methyl-7-(4-methylphenyl)-2-pyridin-3-ylquinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methyl-7-(4-methylphenyl)-2-pyridin-3-ylquinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methyl-7-(4-methylphenyl)-2-pyridin-3-yl-quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl-[7-(p-tolyl)-2-(3-pyridyl)quinazolin-4-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H18N4/c1-14-5-7-15(8-6-14)16-9-10-18-19(12-16)24-20(25-21(18)22-2)17-4-3-11-23-13-17/h3-13H,1-2H3,(H,22,24,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FFZOYCGWOAVADY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 326.153146591 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H18N4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 326.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)C2=CC3=C(C=C2)C(=NC(=N3)C4=CN=CC=C4)NC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)C2=CC3=C(C=C2)C(=NC(=N3)C4=CN=CC=C4)NC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 50.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 326.153146591 25 0 0 0 0 0 0 0 1 -1