31574472 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 8 8 8 8 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 -1 10 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 18 18 19 20 20 21 21 22 22 24 25 25 26 26 27 28 28 29 29 30 31 31 31 16 23 10 10 11 12 15 13 14 16 17 20 42 17 23 19 31 46 24 13 32 33 14 34 35 36 37 38 39 17 40 41 18 19 21 25 22 26 24 43 23 28 27 27 44 29 45 47 30 48 30 49 50 51 52 53 2 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 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 44 45 46 47 48 49 50 51 52 53 9.8622 4.666 12.4603 10.7282 7.2641 8.9962 4.666 5.5321 11.5942 11.5942 8.1301 7.2641 8.9962 8.1301 6.3981 9.8622 5.5321 10.7282 11.5942 3.8 10.7282 3.8 4.666 11.5942 12.4603 2.9061 12.4603 2.9061 2 2 12.4603 7.7316 8.5287 7.0521 6.6535 9.2082 9.6067 8.5287 7.7316 5.9996 6.7966 4.666 10.1913 12.9972 2.9132 11.0573 12.9972 2.9132 1.4643 1.4643 12.7703 12.9972 12.1503 2 2 -2.5 -2.5 -0.5 0.5 -1 0.5 2 -2 -1 0.5 -0.5 1 -1 1 -0.5 0.5 1 -0.5 -0.5 0.5 1 -1 0.5 -1.0347 -0.5 1.0347 -0.5208 0.5208 2.5 -1.475 -1.475 1.0826 0.3923 -1.0826 -0.3923 1.475 1.475 -1.475 -1.475 -1.62 -0.81 0.81 -1.6546 2.31 -0.81 1.6546 -0.8329 0.8329 1.9631 2.81 3.0369 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 18 18 19 20 20 21 22 22 24 25 26 28 29 17 20 17 23 19 21 25 22 26 24 23 28 27 27 29 30 30 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 730 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB8000000000000000000000000000000000000003C6081000000000000814000001E00140000000C08C1980433C083D04000A902277277008200012502002988811864CA08603AC0DD91942188609600C8C9C71C88008E00008040000200000001008000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[4-[2-(methylamino)-5-nitro-benzoyl]piperazin-1-yl]methyl]-1H-quinazolin-4-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[4-[[2-(methylamino)-5-nitrophenyl]-oxomethyl]-1-piperazinyl]methyl]-1H-quinazolin-4-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[4-[2-(methylamino)-5-nitrobenzoyl]piperazin-1-yl]methyl]-1<I>H</I>-quinazolin-4-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[4-[2-(methylamino)-5-nitrobenzoyl]piperazin-1-yl]methyl]-1H-quinazolin-4-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[4-[2-(methylamino)-5-nitro-phenyl]carbonylpiperazin-1-yl]methyl]-1H-quinazolin-4-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[4-[2-(methylamino)-5-nitro-benzoyl]piperazino]methyl]-1H-quinazolin-4-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H22N6O4/c1-22-17-7-6-14(27(30)31)12-16(17)21(29)26-10-8-25(9-11-26)13-19-23-18-5-3-2-4-15(18)20(28)24-19/h2-7,12,22H,8-11,13H2,1H3,(H,23,24,28) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VOROYRZBNVVDOT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.17025320 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H22N6O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CNC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)N2CCN(CC2)CC3=NC(=O)C4=CC=CC=C4N3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CNC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)N2CCN(CC2)CC3=NC(=O)C4=CC=CC=C4N3 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 123 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.17025320 31 0 0 0 0 0 0 0 1 -1