3291246 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 3 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 4.9544 2.3008 4.2704 7.7345 6.0024 6.0024 6.8685 5.1364 5.1364 6.0024 6.8685 4.2704 6.0024 3.6276 3.9696 2.6428 6.8685 3.3268 2 2.342 6.8685 5.3918 5.7904 3.8718 7.4054 7.4054 3.5389 1.3894 1.9435 6.3315 7.4054 2.8935 0.6668 -0.9859 -0.9859 2.0141 -0.9859 0.5141 0.5141 -0.4859 -1.9859 -0.4859 1.0141 1.0141 1.7802 2.7198 1.6065 -2.4859 3.4859 2.3726 3.3122 -3.4859 -1.8782 -2.5685 0.5392 0.8241 -2.1759 4.0685 2.2649 3.7872 -3.7959 -3.7959 1 8 8 8 8 8 8 8 14 14 15 16 18 19 12 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 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 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-[(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 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 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 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) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ONJPPRIDYWFXMV-UHFFFAOYSA-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(=CC2=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 0 1 0 1 -1