6074229 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 35 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 9 9 11 11 13 13 13 14 15 15 16 16 17 17 18 14 8 10 12 8 12 13 10 12 20 8 9 10 11 19 14 15 21 22 23 16 17 24 18 25 18 26 27 1 2 2 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 7 8 10 9 11 19 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 2.866 4.5981 6.3301 8.0622 6.3301 7.1962 5.4641 5.4641 4.5981 6.3301 3.732 7.1962 6.3301 2.866 3.732 2 2.866 2 4.5981 7.7331 5.7101 6.3301 6.9501 4.269 1.4631 2.866 1.4631 2 -1 2 -1 -1 0.5 0.5 -0.5 1 1 0.5 -0.5 -2 1 -0.5 0.5 -1 -0.5 1.62 0.81 -2 -2.62 -2 -0.81 0.81 -1.62 -0.81 8 8 8 8 8 8 11 11 14 15 16 17 14 15 16 17 18 18 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 433 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 1 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371C07330000010000000000000000000000000000000003C4000000000000000010000001E0050000001AC00819804330083C000008802215210008200002000040888010800E888202A885110842000288722088B970080000E00000000000080000000000000010000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 (5Z)-5-[(2-bromophenyl)methylene]-1-methyl-hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 (5Z)-5-[(2-bromophenyl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 (5Z)-5-[(2-bromophenyl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 (5Z)-5-[(2-bromophenyl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 (5Z)-5-(2-bromobenzylidene)-1-methyl-barbituric acid InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C12H9BrN2O3/c1-15-11(17)8(10(16)14-12(15)18)6-7-4-2-3-5-9(7)13/h2-6H,1H3,(H,14,16,18)/b8-6- InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 LGUPECCZMHOAAK-VURMDHGXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 1.8 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 307.979654 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C12H9BrN2O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 309.11546 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CN1C(=O)C(=CC2=CC=CC=C2Br)C(=O)NC1=O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CN1C(=O)/C(=C\C2=CC=CC=C2Br)/C(=O)NC1=O Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 66.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 307.979654 18 0 0 0 1 1 0 0 1 3