7325596 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 35 8 8 8 7 7 6 6 6 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 2 3 4 5 5 5 6 6 6 7 7 8 8 8 10 10 12 12 13 13 14 14 16 16 17 18 19 19 20 20 21 21 21 22 22 22 23 24 25 25 25 17 9 11 15 7 9 11 11 15 29 10 14 9 13 15 12 26 17 22 16 27 18 28 19 20 18 30 23 31 24 32 23 24 25 33 34 35 36 37 38 39 40 1 2 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 8 9 15 13 27 16 2 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 4.5981 2.866 6.3301 4.5981 4.5981 5.4641 4.5981 3.732 3.732 3.732 5.4641 3.732 2.866 5.4641 4.5981 2.866 4.5981 5.4641 3.732 2 2.866 2.866 3.732 2 2.866 3.1951 2.3291 6.001 6.001 6.001 4.269 1.4631 2.556 2.3291 3.176 4.269 1.4631 3.486 2.866 2.246 -5 -1 -1 2 -1 0.5 -2 0.5 -0.5 -2.5 -0.5 -3.5 1 -2.5 1 2 -4 -3.5 2.5 2.5 4 -4 3.5 3.5 5 -2.19 0.69 -2.19 0.81 -3.81 2.19 2.19 -3.4631 -4.31 -4.5369 3.81 3.81 5 5.62 5 8 8 8 8 8 8 8 8 8 8 8 8 7 7 10 12 14 16 16 17 19 20 21 21 10 14 12 17 18 19 20 18 23 24 23 24 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 596 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B30000010000000000000000000000000000000003C6080000000000000014000001E0050000001AC0881980033C083C000008802255250008200002102040888010064E888202AC8D191842008688522C8CBB71080000E40002040000080008000408000010000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-1-(4-bromo-3-methyl-phenyl)-5-(p-tolylmethylene)hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-1-(4-bromo-3-methylphenyl)-5-[(4-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5<I>E</I>)-1-(4-bromo-3-methylphenyl)-5-[(4-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-1-(4-bromo-3-methylphenyl)-5-[(4-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-1-(4-bromanyl-3-methyl-phenyl)-5-[(4-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-1-(4-bromo-3-methyl-phenyl)-5-(4-methylbenzylidene)barbituric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H15BrN2O3/c1-11-3-5-13(6-4-11)10-15-17(23)21-19(25)22(18(15)24)14-7-8-16(20)12(2)9-14/h3-10H,1-2H3,(H,21,23,25)/b15-10+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NQTJPXHZUOPMMW-XNTDXEJSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 398.02660 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H15BrN2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 399.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)C=C2C(=O)NC(=O)N(C2=O)C3=CC(=C(C=C3)Br)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)/C=C/2\C(=O)NC(=O)N(C2=O)C3=CC(=C(C=C3)Br)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 66.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 398.02660 25 0 0 0 1 1 0 0 1 -1