56689955 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 51 52 53 54 55 56 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 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 12 13 13 13 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 27 28 28 29 29 30 9 11 12 6 9 11 7 9 12 8 31 32 10 33 34 13 35 36 15 37 38 14 14 16 39 40 17 18 19 41 42 43 20 44 21 45 22 46 24 47 23 48 23 49 50 25 51 26 27 28 52 29 53 30 54 30 55 56 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 14 11 12 17 44 20 2 1 20 17 47 24 51 25 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 46 47 48 49 50 51 52 53 54 55 56 9.7942 8.0622 6.3301 8.9282 8.0622 9.7942 8.0622 10.6603 8.9282 8.9282 8.0622 7.1962 11.5263 7.1962 8.9282 12.3923 6.3301 8.0622 9.7942 5.4641 8.0622 9.7942 8.9282 4.5981 3.732 2.866 3.732 2 2.866 2 10.1928 9.3957 7.4516 7.8501 10.2617 11.0588 9.5388 9.1403 11.9248 11.1278 12.0823 12.9292 12.7023 6.3301 7.5252 10.3312 5.4641 7.5252 10.3312 8.9282 4.5981 2.866 4.269 1.4631 2.866 1.4631 0.75 3.75 0.75 2.25 0.75 2.75 -0.25 2.25 1.25 -0.75 2.75 1.25 2.75 2.25 -1.75 2.25 2.75 -2.25 -2.25 2.25 -3.25 -3.25 -3.75 2.75 2.25 2.75 1.25 2.25 0.75 1.25 3.225 3.225 -0.1423 -0.8326 1.775 1.775 -0.8577 -0.1674 3.225 3.225 1.7131 1.94 2.7869 3.37 -1.94 -1.94 1.63 -3.56 -3.56 -4.37 3.37 3.37 0.94 2.56 0.13 0.94 8 8 8 8 8 8 8 8 8 8 8 8 15 15 18 19 21 22 25 25 26 27 28 29 18 19 21 22 23 23 26 27 28 29 30 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 670 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B30000000000000000000000000000000000000003C6080000000000000014000001E00000000000C00C198043300830000008802215210008200002000000888010800C888202A88D1118420002887228889871080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z)-1-butyl-3-(2-phenylethyl)-5-[(E)-3-phenylprop-2-enylidene]hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z)-1-butyl-3-(2-phenylethyl)-5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (5<I>Z</I>)-1-butyl-3-(2-phenylethyl)-5-[(<I>E</I>)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z)-1-butyl-3-(2-phenylethyl)-5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z)-1-butyl-3-(2-phenylethyl)-5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z)-1-butyl-3-phenethyl-5-[(E)-3-phenylprop-2-enylidene]barbituric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C25H26N2O3/c1-2-3-18-26-23(28)22(16-10-15-20-11-6-4-7-12-20)24(29)27(25(26)30)19-17-21-13-8-5-9-14-21/h4-16H,2-3,17-19H2,1H3/b15-10+,22-16- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OENNPGRBKXJGRD-ONBHANDSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.19434270 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C25H26N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCN1C(=O)C(=CC=CC2=CC=CC=C2)C(=O)N(C1=O)CCC3=CC=CC=C3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCN1C(=O)/C(=C/C=C/C2=CC=CC=C2)/C(=O)N(C1=O)CCC3=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 2021.05.07 402.19434270 30 0 0 0 2 2 0 0 1 -1