68049654 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 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 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 23 24 25 8 10 11 6 8 10 7 8 11 12 26 27 13 28 29 10 11 14 15 17 16 18 23 30 19 31 20 32 21 33 22 34 24 35 25 36 24 37 25 38 39 40 41 42 43 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 1 1 1 1 1 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 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 7.1962 2.866 5.4641 2.866 2 6.3301 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 3.486 2.866 2.246 1.4631 6.3301 -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 -2.5 3.5 -4 3.5 2 -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 2.62 2 -3.81 4.62 8 8 8 8 8 8 8 8 8 8 8 8 12 12 13 13 15 16 17 18 19 20 21 22 15 17 16 18 19 20 21 22 24 25 24 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 513 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 0 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 00000371E07B30000000000000000000000000000000000000003C6080000000000000014000001E00000000000C00C198043300830000008802215210008200002000000888010804C888202A88D1118420086887228889871080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1,3-dibenzyl-5-ethylidene-hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-ethylidene-1,3-bis(phenylmethyl)-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1,3-dibenzyl-5-ethylidene-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1,3-dibenzyl-5-ethylidene-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5-ethylidene-1,3-bis(phenylmethyl)-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1,3-dibenzyl-5-ethylidene-barbituric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H18N2O3/c1-2-17-18(23)21(13-15-9-5-3-6-10-15)20(25)22(19(17)24)14-16-11-7-4-8-12-16/h2-12H,13-14H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KCRNSQSSAOJXEH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.13174244 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H18N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC=C1C(=O)N(C(=O)N(C1=O)CC2=CC=CC=C2)CC3=CC=CC=C3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC=C1C(=O)N(C(=O)N(C1=O)CC2=CC=CC=C2)CC3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 57.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.13174244 25 0 0 0 0 0 0 0 1 -1