17186505 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 8 8 8 7 7 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 2 3 4 4 4 5 5 5 6 6 6 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 7 8 9 7 9 12 8 9 13 7 8 10 11 22 14 16 23 24 25 26 27 28 15 29 17 18 30 31 32 19 33 20 34 21 35 21 36 37 2 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 11 10 16 14 29 15 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 3.732 5.4641 7.1962 5.4641 6.3301 4.5981 4.5981 5.4641 6.3301 3.732 3.732 5.4641 7.1962 2.866 2.866 4.5981 2 3.732 2 3.732 2.866 3.1951 4.8441 5.4641 6.0841 7.5062 7.7331 6.8862 2.3291 4.9081 5.135 4.2881 1.4631 4.269 1.4631 4.269 2.866 -2.75 0.25 -2.75 -2.75 -1.25 -1.25 -2.25 -0.75 -2.25 -0.75 0.25 -3.75 -0.75 0.75 1.75 0.75 2.25 2.25 3.25 3.25 3.75 -1.06 -3.75 -4.37 -3.75 -1.2869 -0.44 -0.2131 0.44 0.2131 1.06 1.2869 1.94 1.94 3.56 3.56 4.37 8 8 8 8 8 8 15 15 17 18 19 20 17 18 19 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 502 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000000000000003C4000000000000000010000001E00000000000C008198043300830000008802215210008200002000000888010800C888202A8851108420002887220889870080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-dimethyl-5-[(E)-2-methyl-3-phenyl-prop-2-enylidene]hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-dimethyl-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-dimethyl-5-[(<I>E</I>)-2-methyl-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-dimethyl-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-dimethyl-5-[(E)-2-methyl-3-phenyl-prop-2-enylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3-dimethyl-5-[(E)-2-methyl-3-phenyl-prop-2-enylidene]barbituric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H16N2O3/c1-11(9-12-7-5-4-6-8-12)10-13-14(19)17(2)16(21)18(3)15(13)20/h4-10H,1-3H3/b11-9+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QKVGENYBSQVPNW-PKNBQFBNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 284.11609238 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H16N2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 284.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CC1=CC=CC=C1)C=C2C(=O)N(C(=O)N(C2=O)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C/C(=C\C1=CC=CC=C1)/C=C2C(=O)N(C(=O)N(C2=O)C)C 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 2021.10.14 284.11609238 21 0 0 0 1 1 0 0 1 -1