54684445 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 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 10 12 16 40 13 7 10 12 12 13 32 8 28 29 9 30 31 14 15 11 13 16 17 33 18 34 20 19 35 19 36 37 21 38 22 39 23 24 25 41 26 42 27 43 27 44 45 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 11 10 13 16 3 20 1 1 20 16 38 21 39 22 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 3.732 7.1962 2.866 5.4641 5.4641 6.3301 5.4641 6.3301 6.3301 4.5981 4.5981 6.3301 5.4641 5.4641 7.1962 3.732 5.4641 7.1962 6.3301 3.732 2.866 2.866 3.732 2 3.732 2 2.866 4.8535 5.252 6.9407 6.5422 6.8671 4.9272 7.7331 4.9272 7.7331 6.3301 4.269 2.3291 2.3291 4.269 1.4631 4.269 1.4631 2.866 -1 -1 0.5 2 -1 0.5 -2 -2.5 -3.5 -0.5 0.5 -0.5 1 -4 -4 1 -5 -5 -5.5 2 2.5 3.5 4 4 5 5 5.5 -1.8923 -2.5826 -2.6077 -1.9174 0.81 -3.69 -3.69 -5.31 -5.31 -6.12 2.31 2.19 0.81 3.69 3.69 5.31 5.31 6.12 8 8 8 8 8 8 8 8 8 8 8 8 9 9 14 15 17 18 22 22 23 24 25 26 14 15 17 18 19 19 23 24 25 26 27 27 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 641 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B38000000000000000000000000000000000000003C6080000000000000014000001E00100800000C04C19804310083C002008802215210008200002020000888010800C888242A88D1118430002887228899071080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z)-5-[(E)-1-hydroxy-3-phenyl-prop-2-enylidene]-1-(2-phenylethyl)hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z)-5-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (5<I>Z</I>)-5-[(<I>E</I>)-1-hydroxy-3-phenylprop-2-enylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z)-5-[(E)-1-hydroxy-3-phenylprop-2-enylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z)-5-[(E)-1-oxidanyl-3-phenyl-prop-2-enylidene]-1-(2-phenylethyl)-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z)-5-[(E)-1-hydroxy-3-phenyl-prop-2-enylidene]-1-phenethyl-barbituric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H18N2O4/c24-17(12-11-15-7-3-1-4-8-15)18-19(25)22-21(27)23(20(18)26)14-13-16-9-5-2-6-10-16/h1-12,24H,13-14H2,(H,22,25,27)/b12-11+,18-17- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FXQYSNXQELVSLT-DFQUBZKKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.12665706 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H18N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)CCN2C(=O)C(=C(C=CC3=CC=CC=C3)O)C(=O)NC2=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)CCN2C(=O)/C(=C(/C=C/C3=CC=CC=C3)\O)/C(=O)NC2=O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 86.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.12665706 27 0 0 0 2 2 0 0 1 -1