378828 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 8 8 8 8 8 8 7 7 7 7 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 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 17 21 17 19 23 20 25 18 19 11 14 26 15 16 31 16 20 32 18 20 12 13 17 15 27 28 29 30 16 18 19 22 33 34 35 36 37 24 38 39 40 41 42 43 44 45 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 7 12 13 17 3 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 3.7272 4.4787 3.8421 9.8753 8.0936 5.1963 6.4293 6.4293 8.1051 9.0112 5.4544 5.0205 5.2319 7.2112 5.4544 7.2112 4.5534 8.1051 4.8309 9.0112 2.8262 2 3.2186 2.2298 10.7432 6.5673 4.4005 5.8364 5.0939 4.6274 6.5673 8.098 3.1882 2.3933 1.6507 1.4877 2.3493 3.0211 3.7631 2.3222 1.6167 2.1374 11.0511 11.2813 10.4353 0.9123 2.4729 -1.393 -0.8833 2.1754 -2.4729 1.2643 -0.9827 -0.8939 0.6616 1.0418 0.1408 2.0167 0.6408 -0.7602 -0.3592 1.4757 1.1755 -1.542 -0.38 1.3462 0.7829 -2.1748 -2.0257 -0.3867 1.8688 0.1408 2.1547 2.6212 1.8787 -1.5871 -1.5138 1.8496 1.7901 1.2952 0.4336 0.2706 -2.7625 -2.4713 -1.4127 -1.9333 -2.6388 -0.9248 -0.0788 0.1514 8 8 8 8 3 8 8 9 9 10 10 11 14 14 16 20 18 20 13 16 18 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 696 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E073B800000000000000000000000000000000000000200000000400000000000000001E00100000000C88A18002030802C00400A80025D27C008000012002000108018000498244000020201310000850029821C20000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 diethyl 2-methoxy-6-methyl-4-oxo-5,9-dihydro-1H-pyrimido[4,5-b][1,4]diazepine-6,8-dicarboxylate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-methoxy-6-methyl-4-oxo-5,9-dihydro-1H-pyrimido[4,5-b][1,4]diazepine-6,8-dicarboxylic acid diethyl ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 diethyl 2-methoxy-6-methyl-4-oxo-5,9-dihydro-1H-pyrimido[4,5-b][1,4]diazepine-6,8-dicarboxylate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 diethyl 2-methoxy-6-methyl-4-oxidanylidene-5,9-dihydro-1H-pyrimido[4,5-b][1,4]diazepine-6,8-dicarboxylate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 4-keto-2-methoxy-6-methyl-5,9-dihydro-1H-pyrimido[4,5-b][1,4]diazepine-6,8-dicarboxylic acid diethyl ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C15H20N4O6/c1-5-24-12(21)8-7-15(3,13(22)25-6-2)19-9-10(16-8)17-14(23-4)18-11(9)20/h7,19H,5-6H2,1-4H3,(H2,16,17,18,20) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 QHRNOGTYRKVLBW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 352.138284 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C15H20N4O6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 352.3425 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCOC(=O)C1=CC(NC2=C(N1)NC(=NC2=O)OC)(C)C(=O)OCC SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCOC(=O)C1=CC(NC2=C(N1)NC(=NC2=O)OC)(C)C(=O)OCC Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 127 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 352.138284 25 1 0 1 0 0 0 0 1 20