4157340 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 57 58 59 60 61 62 63 64 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 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 16 16 16 17 17 19 19 19 20 20 20 21 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 13 15 18 9 13 15 12 13 18 7 8 31 32 9 33 34 10 35 36 37 38 11 39 40 14 41 42 16 43 44 20 45 46 17 19 47 48 18 21 22 49 50 51 52 53 23 54 55 56 57 24 58 25 59 26 27 28 60 29 61 30 62 30 63 64 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 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 17 15 18 21 23 54 3 1 23 21 58 24 25 59 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 7.1962 3.732 5.4641 5.4641 6.3301 6.3301 6.3301 7.1962 5.4641 7.1962 8.0622 7.1962 6.3301 8.0622 4.5981 8.0622 4.5981 5.4641 8.9282 8.9282 3.732 9.7942 3.732 2.866 2.866 2 3.732 2 3.732 2.866 5.7196 6.1181 6.9407 6.5422 7.8067 7.4082 4.8535 5.252 6.5856 6.9841 8.6728 8.2742 7.5947 6.7976 7.4516 7.8501 7.6636 8.4607 9.3267 8.5297 8.6182 9.4651 9.2382 3.1951 9.4842 10.3312 10.1042 4.269 2.3291 1.4631 4.269 1.4631 4.269 2.866 -0.25 -0.25 2.75 -0.25 1.25 -2.75 -1.75 -3.25 -1.25 -4.25 -4.75 1.75 0.25 -5.75 0.25 1.25 1.25 1.75 1.75 -6.25 1.75 1.25 2.75 3.25 4.25 4.75 4.75 5.75 5.75 6.25 -2.6423 -3.3326 -1.8577 -1.1674 -3.3577 -2.6674 -1.1423 -1.8326 -4.1423 -4.8326 -4.8577 -4.1674 2.225 2.225 -5.6423 -6.3326 0.7751 0.7751 2.225 2.225 -6.7869 -6.56 -5.7131 1.44 0.7131 0.94 1.7869 3.06 2.94 4.44 4.44 6.06 6.06 6.87 1 1 8 8 8 8 8 8 17 23 25 25 26 27 28 29 21 24 26 27 28 29 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 632 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 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07B30000000000000000000000000000000000000003C4000000000000000010000001E00000000000C00C198043300830000008802215210008200002000000888010800C888202A88D1108420002887228889871080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-butyl-5-cinnamylidene-3-octyl-hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-butyl-5-cinnamylidene-3-octyl-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-butyl-5-cinnamylidene-3-octyl-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-butyl-5-cinnamylidene-3-octyl-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-butyl-5-cinnamylidene-3-octyl-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-butyl-5-cinnamylidene-3-octyl-barbituric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H34N2O3/c1-3-5-7-8-9-13-20-27-24(29)22(18-14-17-21-15-11-10-12-16-21)23(28)26(25(27)30)19-6-4-2/h10-12,14-18H,3-9,13,19-20H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VHAYXOGGADEHQY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 410.25694295 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H34N2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 410.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCN1C(=O)C(=CC=CC2=CC=CC=C2)C(=O)N(C1=O)CCCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCN1C(=O)C(=CC=CC2=CC=CC=C2)C(=O)N(C1=O)CCCC 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 2021.10.14 410.25694295 30 0 0 0 2 0 2 0 1 -1