460747 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 6 6 7 8 9 11 13 13 13 14 14 14 15 15 15 10 12 7 8 13 10 12 14 8 12 9 11 11 9 10 15 16 17 18 19 20 21 22 23 24 2 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 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 3.732 2 5.492 2.866 3.732 5.492 6.3981 4.5981 4.5981 3.732 6.3981 2.866 5.4804 2 7.2622 4.8605 5.4733 6.1004 2.31 1.4631 1.69 7.5742 7.7979 6.9501 2.0173 -0.9827 -1.0174 0.5173 -0.9827 1.052 -0.5035 -0.4827 0.5173 1.0173 0.5381 -0.4827 -2.0173 1.0173 1.0414 -2.0101 -2.6373 -2.0245 1.5542 1.3273 0.4804 0.5057 1.3535 1.5772 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 6 6 7 9 7 8 10 12 8 12 9 11 11 10 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 448 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073B000000000000000000000000000000000000000204000000000000000800000001E00080000000808818004030003000000280103303400100001000000110001380000800008004000040000000F220000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3,6-trimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3,6-trimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3,6-trimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3,6-trimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3,6-trimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3,6-trimethylpyrimido[5,4-e][1,2,4]triazine-5,7-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H9N5O2/c1-4-9-5-6(13(3)11-4)10-8(15)12(2)7(5)14/h1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CPXHNWKHOFNPDO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 207.07562455 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H9N5O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 207.19 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NN(C2=NC(=O)N(C(=O)C2=N1)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NN(C2=NC(=O)N(C(=O)C2=N1)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 77.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 207.07562455 15 0 0 0 0 0 0 0 1 1