906542 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 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 10 12 14 14 14 15 16 16 16 17 17 18 18 19 19 20 11 13 7 9 14 11 13 16 10 12 9 13 12 15 19 10 11 15 21 22 23 17 24 25 26 18 27 20 28 20 29 30 2 2 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 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 3.7817 2 5.5301 2.8641 5.5301 3.7702 6.3961 7.2622 4.6641 4.6641 3.7702 6.3961 2.8641 5.5301 7.2622 2 8.1282 8.9942 8.1282 8.9942 4.9101 5.5301 6.1501 2.3121 1.4643 1.6879 8.1282 9.5312 8.1282 9.5312 1.7846 -1.2741 -1.25 0.2708 0.75 -1.2847 -0.75 1.75 -0.75 0.25 0.7847 0.25 -0.7708 -2.25 0.75 0.7742 0.25 0.75 2.25 1.75 -2.25 -2.87 -2.25 1.3099 1.0862 0.2384 -0.37 0.44 2.87 2.06 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 6 6 7 8 8 10 15 17 18 19 7 9 11 13 10 12 9 13 12 15 19 11 17 18 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 564 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073B0000000000000000000000000000000000000002C4080000000000000818000001E00080000000808C196043F8093081000A8013777740092802131022019D8213864988860EAC0D191942008608F22C8C8071000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,6-dimethyl-3-(2-pyridyl)pyrimido[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 1,6-dimethyl-3-(2-pyridinyl)pyrimido[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 1,6-dimethyl-3-pyridin-2-ylpyrimido[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 1,6-dimethyl-3-pyridin-2-ylpyrimido[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 1,6-dimethyl-3-pyridin-2-yl-pyrimido[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 1,6-dimethyl-3-(2-pyridyl)pyrimido[5,4-e][1,2,4]triazine-5,7-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H10N6O2/c1-17-11(19)8-10(15-12(17)20)18(2)16-9(14-8)7-5-3-4-6-13-7/h3-6H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HDXJYJIPXWVRSM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 270.08652358 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H10N6O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 270.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=NC(=O)N(C(=O)C2=NC(=N1)C3=CC=CC=N3)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=NC(=O)N(C(=O)C2=NC(=N1)C3=CC=CC=N3)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 90.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 270.08652358 20 0 0 0 0 0 0 0 1 -1