52095688 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 8 7 7 7 6 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 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 14 16 16 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 15 17 18 19 15 16 19 12 17 31 18 19 33 13 14 17 13 15 18 12 14 20 21 29 30 22 23 24 32 25 34 26 35 27 36 25 37 38 28 39 28 40 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 10 15 18 13 9 29 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 28 29 30 31 32 33 34 35 36 37 38 39 40 2.068 4.666 6.3981 8.1301 6.3981 5.5321 4.666 7.2641 5.5321 6.3981 3.8 3.8 6.3981 4.666 5.5321 4.666 5.5321 7.2641 6.3981 2.9061 2.9061 3.8 4.666 2 2 2.934 3.8 2.934 6.935 4.666 4.666 2.9132 7.801 2.9132 3.8 5.203 1.4643 1.4643 2.397 3.8 3.56 0.06 -2.94 0.06 3.06 1.56 -2.94 1.56 -1.44 0.06 -1.44 -2.44 -0.94 -0.94 0.56 2.06 -2.44 0.56 2.06 -0.9053 -2.9747 1.56 3.06 -1.4192 -2.4608 2.06 3.56 3.06 -1.25 -0.32 -3.56 -0.2854 1.87 -3.5946 0.94 3.37 -1.1071 -2.7729 1.75 4.18 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 9 9 11 11 11 12 16 16 20 21 22 23 24 26 27 12 17 14 17 12 14 20 21 22 23 24 25 26 27 25 28 28 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 782 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 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 00000371C07B38000010000000000000000000000000000000003C6081000000000000814000001E0050000001AC0881980031C083C000008802255250008200002102040888010064E888202AC8D191842008689522C8CBB71080000E00002000000200000000400000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z)-1-(4-bromophenyl)-5-[(2-oxo-1H-quinolin-3-yl)methylene]hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z)-1-(4-bromophenyl)-5-[(2-oxo-1H-quinolin-3-yl)methylidene]-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-(4-bromophenyl)-5-[(2-oxo-1<I>H</I>-quinolin-3-yl)methylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z)-1-(4-bromophenyl)-5-[(2-oxo-1H-quinolin-3-yl)methylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z)-1-(4-bromophenyl)-5-[(2-oxidanylidene-1H-quinolin-3-yl)methylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z)-1-(4-bromophenyl)-5-[(2-keto-1H-quinolin-3-yl)methylene]barbituric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H12BrN3O4/c21-13-5-7-14(8-6-13)24-19(27)15(18(26)23-20(24)28)10-12-9-11-3-1-2-4-16(11)22-17(12)25/h1-10H,(H,22,25)(H,23,26,28)/b15-10- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LZFAPWLTVGOEMK-GDNBJRDFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 437.00112 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H12BrN3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 438.2 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C=C(C(=O)N2)C=C3C(=O)NC(=O)N(C3=O)C4=CC=C(C=C4)Br SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C2C(=C1)C=C(C(=O)N2)/C=C\3/C(=O)NC(=O)N(C3=O)C4=CC=C(C=C4)Br Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 95.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 437.00112 28 0 0 0 1 1 0 0 1 -1