208928 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 8 8 7 7 7 7 7 7 7 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 20 20 21 21 22 23 24 25 25 25 19 23 10 11 12 13 14 18 8 17 19 18 21 18 20 24 19 23 25 13 26 27 14 28 29 15 30 31 32 33 34 35 16 36 37 17 38 39 40 41 22 42 22 43 45 24 44 46 47 48 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 46 47 48 2 3.732 5.4641 5.4641 3.732 6.3301 4.5981 4.5981 2.866 6.3301 4.5981 5.4641 6.3301 4.5981 4.5981 4.5981 3.732 5.4641 2.866 4.5981 6.3301 5.4641 3.732 4.5981 2 6.9407 6.5422 4.386 3.9875 6.0747 5.6762 6.5422 6.9407 3.9875 4.386 3.9875 4.386 5.2087 4.8101 3.1215 3.52 4.0611 6.8671 5.135 5.4641 2.31 1.4631 1.69 3 6 -1 -3 3 -4.5 -4.5 3.5 4.5 -1.5 -1.5 0 -2.5 -2.5 0.5 1.5 2 -4 3.5 -5.5 -5.5 -6 5 4.5 5 -1.6077 -0.9174 -0.9174 -1.6077 -0.1077 0.5826 -3.0826 -2.3923 -2.3923 -3.0826 0.6077 -0.0826 1.3923 2.0826 2.1077 1.4174 -5.81 -5.81 4.81 -6.62 5.5369 5.31 4.4631 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 8 9 9 20 21 23 8 19 18 21 18 20 24 19 23 22 22 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 499 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000000000000000000000000000000000000002C5880000000000000018000001E00080000000800C192043F9097081000A800317774009080291102A01F502038641080488040C940140408080F22C000200000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2,4-triazine-3,5-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methyl-2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-1,2,4-triazine-3,5-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2,4-triazine-3,5-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2,4-triazine-3,5-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2,4-triazine-3,5-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methyl-2-[4-[4-(2-pyrimidyl)piperazino]butyl]-1,2,4-triazine-3,5-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H23N7O2/c1-20-14(24)13-19-23(16(20)25)8-3-2-7-21-9-11-22(12-10-21)15-17-5-4-6-18-15/h4-6,13H,2-3,7-12H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NMYAHEULKSYAPP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 345.19132300 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H23N7O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 345.40 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C(=O)C=NN(C1=O)CCCCN2CCN(CC2)C3=NC=CC=N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C(=O)C=NN(C1=O)CCCCN2CCN(CC2)C3=NC=CC=N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 85.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 345.19132300 25 0 0 0 0 0 0 0 1 -1