1360735 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 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 2 3 4 5 5 5 6 6 6 7 7 8 8 8 12 12 13 13 14 14 15 16 16 17 17 18 19 19 19 20 21 21 22 22 23 23 24 24 25 15 9 10 11 7 9 10 10 11 26 12 13 9 11 14 15 27 16 28 17 29 18 18 30 20 31 32 20 21 22 33 23 34 24 35 25 36 25 37 38 1 2 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 8 9 11 14 17 29 1 1 17 14 31 20 33 19 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 6.3301 6.3301 9.7942 8.0622 8.0622 8.9282 8.0622 7.1962 7.1962 8.9282 8.0622 7.1962 8.9282 6.3301 7.1962 8.9282 5.4641 8.0622 3.732 4.5981 2.866 3.732 2 2.866 2 9.4651 6.6592 9.4651 6.3301 9.4651 5.4641 8.0622 4.5981 2.866 4.269 1.4631 2.866 1.4631 -3 -0 0 3 0 1.5 -1 1.5 0.5 0.5 2 -1.5 -1.5 2 -2.5 -2.5 1.5 -3 1.5 2 2 0.5 1.5 -0 0.5 1.81 -1.19 -1.19 2.62 -2.81 0.88 -3.62 2.62 2.62 0.19 1.81 -0.62 0.19 8 8 8 8 8 8 8 8 8 8 8 8 7 7 12 13 15 16 19 19 21 22 23 24 12 13 15 16 18 18 21 22 23 24 25 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 608 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07B30000010000000000000000000000000000000003C6080000000000000014000001E0050000001AC0881980031C083C000008802255250008200002102040888010064E888202AC8D191842008688522C8CBB71080000E00000000010000000000000002000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z)-1-(3-bromophenyl)-5-[(E)-3-phenylprop-2-enylidene]hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z)-1-(3-bromophenyl)-5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (5<I>Z</I>)-1-(3-bromophenyl)-5-[(<I>E</I>)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z)-1-(3-bromophenyl)-5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z)-1-(3-bromophenyl)-5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z)-1-(3-bromophenyl)-5-[(E)-3-phenylprop-2-enylidene]barbituric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H13BrN2O3/c20-14-9-5-10-15(12-14)22-18(24)16(17(23)21-19(22)25)11-4-8-13-6-2-1-3-7-13/h1-12H,(H,21,23,25)/b8-4+,16-11- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DWKJOMUITFWORA-MAHQCVNESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 396.01095 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H13BrN2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 397.2 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)C=CC=C2C(=O)NC(=O)N(C2=O)C3=CC(=CC=C3)Br SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)/C=C/C=C\2/C(=O)NC(=O)N(C2=O)C3=CC(=CC=C3)Br Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 66.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 396.01095 25 0 0 0 2 2 0 0 1 -1