21377484 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 35 8 8 8 7 7 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 9 9 9 12 12 14 14 15 15 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 22 10 11 13 7 10 11 11 13 27 8 12 15 16 10 13 14 18 25 17 26 19 28 29 30 31 20 21 19 32 33 22 34 23 35 24 24 36 37 1 2 2 2 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 9 10 13 14 26 17 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 4.5981 2.866 6.3301 4.5981 4.5981 5.4641 4.5981 3.732 3.732 3.732 5.4641 5.4641 4.5981 2.866 3.732 2.866 2.866 5.4641 4.5981 3.732 2 3.732 2 2.866 6.001 2.3291 6.001 3.1951 3.176 2.3291 2.556 6.001 4.5981 4.269 1.4631 1.4631 2.866 4 -1 -1 2 -1 0.5 -2 -2.5 0.5 -0.5 -0.5 -2.5 1 1 -3.5 -2 2 -3.5 -4 2.5 2.5 3.5 3.5 4 -2.19 0.69 0.81 -3.81 -1.4631 -1.69 -2.5369 -3.81 -4.62 2.19 2.19 3.81 4.62 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 12 15 17 17 18 20 21 22 23 8 12 15 18 19 20 21 19 22 23 24 24 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 575 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07B30000010000000000000000000000000000000003C6080000000000000014000001E0050000001AC0881980033C083C000008802255250008200002102040888010064E888202AC8D191842008688522C8CBB71080000E00000010000200000000002000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (5E)-5-[(3-bromophenyl)methylene]-1-(o-tolyl)hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (5E)-5-[(3-bromophenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (5<I>E</I>)-5-[(3-bromophenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (5E)-5-[(3-bromophenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (5E)-5-[(3-bromophenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (5E)-5-(3-bromobenzylidene)-1-(o-tolyl)barbituric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H13BrN2O3/c1-11-5-2-3-8-15(11)21-17(23)14(16(22)20-18(21)24)10-12-6-4-7-13(19)9-12/h2-10H,1H3,(H,20,22,24)/b14-10+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QRJXMDSKAIJQNF-GXDHUFHOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 384.01095 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H13BrN2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 385.2 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=CC=C1N2C(=O)C(=CC3=CC(=CC=C3)Br)C(=O)NC2=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=CC=C1N2C(=O)/C(=C/C3=CC(=CC=C3)Br)/C(=O)NC2=O 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 2021.05.07 384.01095 24 0 0 0 1 1 0 0 1 -1