68049658 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 42 43 44 45 46 47 48 49 50 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 6 6 6 6 6 1 1 1 1 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 7 9 9 9 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 26 27 27 28 28 29 29 30 8 10 11 6 8 10 7 8 11 12 31 32 13 33 34 10 11 14 15 17 16 18 19 35 20 36 21 37 22 38 23 39 26 27 24 40 25 41 24 42 25 43 46 47 28 44 29 45 30 48 30 49 50 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 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 41 42 43 44 45 46 47 48 49 50 6.3301 2.866 4.5981 4.5981 5.4641 4.5981 6.3301 5.4641 3.732 3.732 4.5981 3.732 6.3301 2.866 2.866 7.1962 3.732 5.4641 2.866 2 7.1962 2.866 5.4641 2 6.3301 2 3.732 2 3.732 2.866 4.8101 5.2087 6.5422 6.9407 2.3291 2.866 7.7331 4.269 4.9272 1.4631 7.7331 2.866 4.9272 1.4631 4.269 1.4631 6.3301 1.4631 4.269 2.866 -1 -1 2 -1 0.5 -2 1 -0.5 0.5 -0.5 1 -2.5 2 1 -2 2.5 -3.5 2.5 2 -2.5 3.5 -4 3.5 -3.5 4 2.5 2.5 3.5 3.5 4 -2.5826 -1.8923 0.4174 1.1077 0.69 -1.38 2.19 -3.81 2.19 -2.19 3.81 -4.62 3.81 2.19 2.19 -3.81 4.62 3.81 3.81 4.62 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 13 13 15 16 17 18 19 19 20 21 22 23 26 27 28 29 15 17 16 18 20 21 22 23 26 27 24 25 24 25 28 29 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 624 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000000000000003C60C1000000000000015000001E00000000000C00C198043100830000008802215210008200002000000888010804C888202A88D1118420086887228889871080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-dibenzyl-5-benzylidene-hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-bis(phenylmethyl)-5-(phenylmethylene)-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-dibenzyl-5-benzylidene-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-dibenzyl-5-benzylidene-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-bis(phenylmethyl)-5-(phenylmethylidene)-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-benzal-1,3-dibenzyl-barbituric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H20N2O3/c28-23-22(16-19-10-4-1-5-11-19)24(29)27(18-21-14-8-3-9-15-21)25(30)26(23)17-20-12-6-2-7-13-20/h1-16H,17-18H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 TTYYEWQZVMRWHO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 396.14739250 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H20N2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 396.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CN2C(=O)C(=CC3=CC=CC=C3)C(=O)N(C2=O)CC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CN2C(=O)C(=CC3=CC=CC=C3)C(=O)N(C2=O)CC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 57.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 396.14739250 30 0 0 0 0 0 0 0 1 -1