767276 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 8 8 8 8 7 7 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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 15 16 16 17 18 20 20 20 16 20 13 14 19 13 19 28 14 19 29 9 11 12 10 13 14 15 21 15 22 17 23 18 24 25 17 18 26 27 30 31 32 1 1 2 2 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 9 7 21 15 25 10 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 2.866 3.732 5.4641 7.1962 5.4641 6.3301 2.866 4.5981 2.866 3.732 2 3.732 4.5981 5.4641 3.732 2.866 2 3.732 6.3301 2 2.3291 3.1951 1.4631 4.269 4.269 1.4631 4.269 5.4641 6.8671 2.31 1.4631 1.69 3.81 -3.69 -0.69 -3.69 -3.69 -2.19 0.81 -2.19 -0.19 -1.69 1.31 1.31 -3.19 -1.69 -0.69 2.81 2.31 2.31 -3.19 4.31 -0.5 -2 1 1 -0.38 2.62 2.62 -4.31 -1.88 4.8469 4.62 3.7731 8 8 8 8 8 8 7 7 11 12 16 16 11 12 17 18 17 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 452 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07338000000000000000000000000000000000000003C4000000000000000010000001E00100000000C04819802330682C004008802215210008208002020000888010608C88C262A8C711A8430202CC53308A98780C0000E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(E)-3-(4-methoxyphenyl)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 5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(<I>E</I>)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(E)-3-(4-methoxyphenyl)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 5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]barbituric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H12N2O4/c1-20-10-7-5-9(6-8-10)3-2-4-11-12(17)15-14(19)16-13(11)18/h2-8H,1H3,(H2,15,16,17,18,19)/b3-2+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IXYLVJHFJKDHRM-NSCUHMNNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 272.07970687 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H12N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 272.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)C=CC=C2C(=O)NC(=O)NC2=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)/C=C/C=C2C(=O)NC(=O)NC2=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 84.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 272.07970687 20 0 0 0 1 1 0 0 1 -1