2421841 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 8 8 8 7 7 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 7 11 11 12 12 12 13 13 13 14 15 15 15 16 17 17 18 18 19 19 20 20 21 14 8 9 10 8 10 12 9 10 13 8 9 11 14 22 23 24 25 26 27 28 16 16 17 18 29 19 30 20 31 21 32 21 33 34 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 14 1 11 16 15 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 4.5981 3.732 5.4641 7.1962 5.4641 6.3301 4.5981 4.5981 5.4641 6.3301 3.732 5.4641 7.1962 3.732 2.866 2.866 2 3.732 2 3.732 2.866 3.1951 4.8441 5.4641 6.0841 7.5062 7.7331 6.8862 2.3291 1.4631 4.269 1.4631 4.269 2.866 0.75 -2.75 0.25 -2.75 -2.75 -1.25 -1.25 -2.25 -0.75 -2.25 -0.75 -3.75 -0.75 0.25 1.75 0.75 2.25 2.25 3.25 3.25 3.75 -1.06 -3.75 -4.37 -3.75 -1.2869 -0.44 -0.2131 0.44 1.94 1.94 3.56 3.56 4.37 8 8 8 8 8 8 15 15 17 18 19 20 17 18 19 20 21 21 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 507 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 0 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 00000371C07330000010000000000000000000000000000000003C4000000000000000010000001E00400000018C008198043300830000008802215210008200002000000888010800C888202A8851108420002887220889870080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(Z)-2-bromo-3-phenyl-prop-2-enylidene]-1,3-dimethyl-hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(Z)-2-bromo-3-phenylprop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(<I>Z</I>)-2-bromo-3-phenylprop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(Z)-2-bromo-3-phenylprop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(Z)-2-bromanyl-3-phenyl-prop-2-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(Z)-2-bromo-3-phenyl-prop-2-enylidene]-1,3-dimethyl-barbituric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H13BrN2O3/c1-17-13(19)12(14(20)18(2)15(17)21)9-11(16)8-10-6-4-3-5-7-10/h3-9H,1-2H3/b11-8- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SBTPINQBMFBDRI-FLIBITNWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 348.01095 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H13BrN2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 349.18 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C(=O)C(=CC(=CC2=CC=CC=C2)Br)C(=O)N(C1=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C(=O)C(=C/C(=C/C2=CC=CC=C2)/Br)C(=O)N(C1=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 57.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 348.01095 21 0 0 0 1 1 0 0 1 -1