1375951 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 41 8 8 8 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 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 8 10 11 6 8 10 10 11 28 7 26 27 12 13 9 11 14 15 29 16 30 18 31 17 32 17 33 34 19 35 20 36 21 22 23 37 24 38 25 39 25 40 41 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 9 8 11 14 18 31 3 1 18 14 35 19 20 36 3 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 41 3.732 7.1962 5.4641 5.4641 6.3301 5.4641 4.5981 4.5981 4.5981 6.3301 5.4641 4.5981 3.732 3.732 3.732 2.866 2.866 3.732 2.866 2.866 2 3.732 2 3.732 2.866 5.6762 6.0747 6.8671 5.135 3.732 3.1951 3.732 2.3291 2.3291 4.269 2.3291 1.4631 4.269 1.4631 4.269 2.866 -1.75 -1.75 1.25 -1.75 -0.25 -2.75 -3.25 -1.25 -0.25 -1.25 0.25 -4.25 -2.75 0.25 -4.75 -3.25 -4.25 1.25 1.75 2.75 3.25 3.25 4.25 4.25 4.75 -3.3326 -2.6423 0.06 -4.56 -2.13 -0.06 -5.37 -2.94 -4.56 1.56 1.44 2.94 2.94 4.56 4.56 5.37 8 8 1 8 8 8 8 1 8 8 8 8 8 8 7 7 9 12 13 15 16 18 20 20 21 22 23 24 12 13 14 15 16 17 17 19 21 22 23 24 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 582 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000000000000003C6080000000000000014000001E00100000000C00C19804310083C000008802215210008200002000000888010804C888202A88D1118420086887228889871080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-benzyl-5-cinnamylidene-hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-cinnamylidene-1-(phenylmethyl)-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-benzyl-5-cinnamylidene-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-benzyl-5-cinnamylidene-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-cinnamylidene-1-(phenylmethyl)-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-benzyl-5-cinnamylidene-barbituric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H16N2O3/c23-18-17(13-7-12-15-8-3-1-4-9-15)19(24)22(20(25)21-18)14-16-10-5-2-6-11-16/h1-13H,14H2,(H,21,23,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RXHBGFUGZMNJRE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 332.11609238 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H16N2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 332.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CN2C(=O)C(=CC=CC3=CC=CC=C3)C(=O)NC2=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CN2C(=O)C(=CC=CC3=CC=CC=C3)C(=O)NC2=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 66.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 332.11609238 25 0 0 0 2 0 2 0 1 -1