1593309 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 35 8 8 8 7 7 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 2 3 4 5 5 5 6 6 6 7 7 7 9 9 9 11 11 13 13 14 14 15 15 16 16 17 17 18 18 20 20 19 8 10 12 8 9 10 10 12 24 8 11 12 14 21 22 13 23 15 16 20 25 17 26 18 27 19 28 19 29 30 31 1 2 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 7 8 12 11 23 13 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 2.866 2.866 6.3301 4.5981 4.5981 5.4641 3.732 3.732 4.5981 5.4641 2.866 4.5981 2.866 5.4641 3.732 2 3.732 2 2.866 5.4641 3.9875 4.386 2.3291 6.001 6.001 4.269 1.4631 4.269 1.4631 4.9272 6.001 4.25 -1.75 -1.75 1.25 -1.75 -0.25 -0.25 -1.25 -2.75 -1.25 0.25 0.25 1.25 -3.25 1.75 1.75 2.75 2.75 3.25 -4.25 -2.6423 -3.3326 -0.06 0.06 -2.94 1.44 1.44 3.06 3.06 -4.56 -4.56 8 8 8 8 8 8 13 13 15 16 17 18 15 16 17 18 19 19 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 479 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07330000010000000000000000000000000000000003C4000000000000000010000001E0050000001AC00C19804310083C000008802215210008200002000040888010800E888202A885110842000288722888B970080000E02000000000000000400000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-1-allyl-5-[(4-bromophenyl)methylene]hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-5-[(4-bromophenyl)methylidene]-1-prop-2-enyl-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>)-5-[(4-bromophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-5-[(4-bromophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-5-[(4-bromophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5E)-1-allyl-5-(4-bromobenzylidene)barbituric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H11BrN2O3/c1-2-7-17-13(19)11(12(18)16-14(17)20)8-9-3-5-10(15)6-4-9/h2-6,8H,1,7H2,(H,16,18,20)/b11-8+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SBRZBPFNXZZMFR-DHZHZOJOSA-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 2021.05.07 333.99530 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H11BrN2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 335.15 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CCN1C(=O)C(=CC2=CC=C(C=C2)Br)C(=O)NC1=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CCN1C(=O)/C(=C/C2=CC=C(C=C2)Br)/C(=O)NC1=O 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 2021.05.07 333.99530 20 0 0 0 1 1 0 0 1 -1