67259152 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 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 11 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 22 22 23 9 10 12 9 11 12 10 12 30 7 8 9 10 13 24 25 14 26 27 15 28 29 16 31 17 32 18 19 20 33 36 37 21 34 22 35 38 39 40 23 41 23 42 43 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 6 7 8 9 10 3 1 13 7 31 16 33 20 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 2.866 6.3301 4.5981 3.732 5.4641 4.5981 5.0981 4.0981 3.732 5.4641 2.866 4.5981 4.5981 3.0981 2.866 5.0981 2.5981 3.732 2 4.5981 3.732 2 2.866 5.573 5.573 4.6807 3.9904 2.654 2.2554 6.001 3.9781 2.7881 5.7181 4.269 1.4631 2.9081 1.9781 5.135 4.2881 4.0611 4.269 1.4631 2.866 0.7679 0.7679 -2.232 -0.7321 -0.7321 0.7679 1.634 1.634 0.2679 0.2679 -1.232 -1.232 2.5 1.634 -2.232 3.366 2.5 -2.732 -2.732 4.232 -3.732 -3.732 -4.232 1.2354 2.0325 1.846 2.2446 -0.6494 -1.3397 -1.042 2.5 1.097 3.366 -2.422 -2.422 3.0369 2.5 4.542 4.769 3.922 -4.042 -4.042 -4.852 3 8 8 8 8 8 8 6 15 15 18 19 21 22 8 18 19 21 22 23 23 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 520 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30000000000000000000000000000000000000003C4000000000000000010000001E00100000000E00C19804330083C0000088022152100082000020000008880108048888203A88D1118420086887228888071080000F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-allyl-1-benzyl-5-[(E)-but-2-enyl]hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(E)-but-2-enyl]-1-(phenylmethyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-benzyl-5-[(<I>E</I>)-but-2-enyl]-5-prop-2-enyl-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-benzyl-5-[(E)-but-2-enyl]-5-prop-2-enyl-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(E)-but-2-enyl]-1-(phenylmethyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-allyl-1-benzyl-5-[(E)-but-2-enyl]barbituric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H20N2O3/c1-3-5-12-18(11-4-2)15(21)19-17(23)20(16(18)22)13-14-9-7-6-8-10-14/h3-10H,2,11-13H2,1H3,(H,19,21,23)/b5-3+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WXOMZSSLZIPITG-HWKANZROSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 312.14739250 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H20N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 312.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC=CCC1(C(=O)NC(=O)N(C1=O)CC2=CC=CC=C2)CC=C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C/C=C/CC1(C(=O)NC(=O)N(C1=O)CC2=CC=CC=C2)CC=C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 66.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 312.14739250 23 1 0 1 1 1 0 0 1 -1