1717871 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 17 17 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 2 3 4 5 6 6 6 7 7 7 8 8 8 10 10 10 12 12 14 14 15 16 17 17 18 18 19 19 20 21 21 15 16 9 11 13 9 10 11 11 13 25 9 12 13 17 22 23 14 24 15 16 18 19 21 26 20 27 20 28 29 30 31 1 1 2 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 2 1 2 1 1 1 1 1 1 8 9 13 12 14 24 1 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 4.2704 3.6689 5.4784 8.4185 6.6865 6.6865 7.5525 5.8204 5.8204 6.6865 7.5525 4.9544 6.6865 3.9696 3.6276 3.3268 7.5525 2.6428 2.342 2 7.5525 6.0759 6.4744 4.9544 8.0894 8.0894 2.4308 1.9435 1.3894 7.0156 8.0894 3.1897 -0.2218 -1.1294 -0.6897 2.3103 -0.6897 0.8103 0.8103 -0.1897 -1.6897 -0.1897 1.3103 1.3103 1.484 2.4237 0.7179 -2.1897 2.5974 0.8915 1.8313 -3.1897 -1.582 -2.2723 1.9303 1.1203 -1.8797 3.18 0.4166 1.939 -3.4997 -3.4997 8 8 8 8 8 8 14 14 15 16 18 19 15 16 18 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 508 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 1 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 00000371C07330000600000000000000000000000000000000003C4000000000000000010000001E02100000000C02C19824310083C000008802215210008200002005000888010802C888202A8953108420002887228889870080000E00000000008100000000000001020000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-1-allyl-5-[(2,6-dichlorophenyl)methylene]hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-5-[(2,6-dichlorophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5<I>Z</I>)-5-[(2,6-dichlorophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-5-[(2,6-dichlorophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-5-[[2,6-bis(chloranyl)phenyl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z)-1-allyl-5-(2,6-dichlorobenzylidene)barbituric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H10Cl2N2O3/c1-2-6-18-13(20)9(12(19)17-14(18)21)7-8-10(15)4-3-5-11(8)16/h2-5,7H,1,6H2,(H,17,19,21)/b9-7- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ONJPPRIDYWFXMV-CLFYSBASSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 324.0068476 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H10Cl2N2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 325.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CCN1C(=O)C(=CC2=C(C=CC=C2Cl)Cl)C(=O)NC1=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CCN1C(=O)/C(=C\C2=C(C=CC=C2Cl)Cl)/C(=O)NC1=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 66.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 324.0068476 21 0 0 0 1 1 0 0 1 3