70627304 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 8 8 8 7 7 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 7 8 8 9 9 10 12 12 12 13 13 14 14 16 16 17 17 18 18 19 19 20 21 21 22 22 23 10 11 15 6 10 11 11 15 31 7 8 24 9 25 26 13 14 16 17 12 15 27 28 18 29 19 30 21 32 22 33 20 34 20 35 36 23 37 23 38 39 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 6 4 7 8 24 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 2.866 6.3301 4.5981 4.5981 5.4641 4.5981 5.4641 3.732 5.4641 3.732 5.4641 3.732 2.866 3.732 4.5981 4.5981 6.3301 2 2.866 2 4.5981 6.3301 5.4641 5.135 6.0747 5.6762 3.52 3.1215 2.866 4.269 6.001 4.0611 6.8671 1.4631 2.866 1.4631 4.0611 6.8671 5.4641 0.75 0.75 3.75 0.75 2.25 -0.25 -0.75 -0.75 -1.75 1.25 1.25 2.25 -0.25 -1.75 2.75 -2.25 -2.25 -0.75 -2.25 -1.75 -3.25 -3.25 -3.75 0.06 -0.8577 -0.1674 2.8326 2.1423 0.37 -2.06 2.56 -1.94 -1.94 -0.44 -2.87 -2.06 -3.56 -3.56 -4.37 3 8 8 8 8 8 8 8 8 8 8 8 8 6 8 8 9 9 13 14 16 17 18 19 21 22 7 13 14 16 17 18 19 21 22 20 20 23 23 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 465 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B30000000000000000000000000000000000000003C6080000000000000014000001E00100000000C28C19804310083C0000088022152100082000020000008880108048888202A88D1118420086897228888071080C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(1,2-diphenylethyl)hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(1,2-diphenylethyl)-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(1,2-diphenylethyl)-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(1,2-diphenylethyl)-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(1,2-diphenylethyl)-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(1,2-diphenylethyl)barbituric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H16N2O3/c21-16-12-17(22)20(18(23)19-16)15(14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,19,21,23) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YPEPQYGIDKXHME-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 308.11609238 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H16N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 308.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1C(=O)NC(=O)N(C1=O)C(CC2=CC=CC=C2)C3=CC=CC=C3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1C(=O)NC(=O)N(C1=O)C(CC2=CC=CC=C2)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 66.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 308.11609238 23 1 0 1 0 0 0 0 1 -1