71521927 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 47 48 49 50 51 52 53 54 8 8 8 8 7 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 -1 9 1 1 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 12 12 12 14 14 15 16 16 17 17 18 18 19 20 21 21 22 22 24 24 25 25 26 26 27 28 28 29 29 30 30 31 31 31 32 32 33 13 23 9 9 10 11 13 11 15 14 23 40 23 26 46 19 14 34 35 16 13 15 17 36 37 18 21 22 19 38 20 39 20 41 24 42 25 43 27 44 27 45 28 29 47 30 31 32 48 33 49 50 51 52 33 53 54 2 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 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 47 48 49 50 51 52 53 54 6.3981 8.1301 2 2.8718 7.2641 6.3981 8.9962 9.8622 2.868 8.1301 7.2641 5.532 6.3981 8.1301 5.532 8.1301 4.6381 4.6381 3.732 3.732 8.9962 8.1301 8.9962 9.8622 8.9962 9.8622 9.8622 8.9962 10.7282 8.9962 8.1301 10.7282 9.8622 8.7407 8.3422 7.5195 7.9181 4.6453 4.6453 9.5331 3.1963 8.9962 7.5932 10.3991 8.9962 10.3991 10.3991 11.2651 8.4592 8.4401 7.5932 7.8201 11.2651 9.8622 0.25 -1.75 1.7225 0.2259 1.75 3.25 -0.25 -1.75 1.2259 1.25 2.75 1.75 1.25 0.25 2.75 3.25 1.2153 3.2847 1.7292 2.7708 2.75 4.25 -1.25 3.25 4.75 -2.75 4.25 -3.25 -3.25 -4.25 -2.75 -4.25 -4.75 1.1423 1.8326 0.3577 -0.3326 0.5954 3.9046 0.06 3.0829 2.13 4.56 2.94 5.37 -1.44 4.56 -2.94 -4.56 -2.2131 -2.44 -3.2869 -4.56 -5.37 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 12 12 12 15 16 16 17 18 19 21 22 24 25 26 26 28 29 30 32 11 13 11 15 13 15 17 18 21 22 19 20 20 24 25 27 27 28 29 30 32 33 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 760 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371E07BB8000000000000000000000000000000000000003060C1000000000000815000001E00140000000C08C1980433C083D04000A902277277008200012502002988812864DA8860BAC0DD91942188689602C8C9E71C88008E00008040000200000001008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2-(6-nitro-4-oxo-2-phenyl-quinazolin-3-yl)ethyl]-3-(o-tolyl)urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-methylphenyl)-3-[2-(6-nitro-4-oxo-2-phenyl-3-quinazolinyl)ethyl]urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-methylphenyl)-3-[2-(6-nitro-4-oxo-2-phenylquinazolin-3-yl)ethyl]urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-methylphenyl)-3-[2-(6-nitro-4-oxo-2-phenylquinazolin-3-yl)ethyl]urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-methylphenyl)-3-[2-(6-nitro-4-oxidanylidene-2-phenyl-quinazolin-3-yl)ethyl]urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2-(4-keto-6-nitro-2-phenyl-quinazolin-3-yl)ethyl]-3-(o-tolyl)urea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H21N5O4/c1-16-7-5-6-10-20(16)27-24(31)25-13-14-28-22(17-8-3-2-4-9-17)26-21-12-11-18(29(32)33)15-19(21)23(28)30/h2-12,15H,13-14H2,1H3,(H2,25,27,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IXKVCWHEEGAQHW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 443.15935417 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H21N5O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 443.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=CC=C1NC(=O)NCCN2C(=NC3=C(C2=O)C=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=CC=C1NC(=O)NCCN2C(=NC3=C(C2=O)C=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 120 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 443.15935417 33 0 0 0 0 0 0 0 1 -1