54718893 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 17 8 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 2 3 3 4 5 6 6 6 7 7 7 8 8 8 10 10 10 13 14 14 15 15 16 16 16 17 18 18 19 19 20 20 21 21 23 23 22 9 13 34 11 12 9 10 11 11 12 26 9 12 13 15 24 25 14 17 27 23 28 17 18 19 29 20 30 21 31 22 32 22 33 35 36 1 2 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 8 9 12 13 3 14 1 1 14 13 27 17 29 16 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 2.866 3.732 2.866 7.1962 5.4641 5.4641 6.3301 4.5981 4.5981 5.4641 6.3301 5.4641 3.732 3.732 6.3301 2.866 2.866 2 3.732 2 3.732 2.866 6.3301 4.8535 5.252 6.8671 4.269 6.8671 2.3291 1.4631 4.269 1.4631 4.269 2.3291 5.7932 6.8671 5 -2.5 -1 -2.5 0.5 -2.5 -1 -1 -2 -3.5 -2 -0.5 -0.5 0.5 -4 2 1 2.5 2.5 3.5 3.5 4 -5 -3.3923 -4.0826 -0.69 0.81 -3.69 0.69 2.19 2.19 3.81 3.81 -0.69 -5.31 -5.31 8 8 8 8 8 8 16 16 18 19 20 21 18 19 20 21 22 22 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 589 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07B38000400000000000000000000000000000000003C4000000000000000010000001E02100800000C06C19824310083C002008802215210008200002025000888010802C888242A8953108430002887228899070080000E04000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z)-1-allyl-5-[(E)-3-(4-chlorophenyl)-1-hydroxy-prop-2-enylidene]hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z)-5-[(E)-3-(4-chlorophenyl)-1-hydroxyprop-2-enylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (5<I>Z</I>)-5-[(<I>E</I>)-3-(4-chlorophenyl)-1-hydroxyprop-2-enylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z)-5-[(E)-3-(4-chlorophenyl)-1-hydroxyprop-2-enylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z)-5-[(E)-3-(4-chlorophenyl)-1-oxidanyl-prop-2-enylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z)-1-allyl-5-[(E)-3-(4-chlorophenyl)-1-hydroxy-prop-2-enylidene]barbituric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H13ClN2O4/c1-2-9-19-15(22)13(14(21)18-16(19)23)12(20)8-5-10-3-6-11(17)7-4-10/h2-8,20H,1,9H2,(H,18,21,23)/b8-5+,13-12- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GCZBLUWBNLOEEA-GNXMJDKCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 332.0563846 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H13ClN2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 332.74 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C=CCN1C(=O)C(=C(C=CC2=CC=C(C=C2)Cl)O)C(=O)NC1=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C=CCN1C(=O)/C(=C(/C=C/C2=CC=C(C=C2)Cl)\O)/C(=O)NC1=O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 86.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 332.0563846 23 0 0 0 2 2 0 0 1 -1