6339367 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 17 8 8 8 7 7 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 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 14 14 16 16 17 17 18 19 20 20 21 21 22 18 19 12 13 15 8 12 13 13 15 32 9 10 11 23 24 25 26 27 28 29 30 31 14 15 16 17 33 18 19 20 21 22 34 22 35 36 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 1 1 1 14 12 15 16 17 33 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 32 33 34 35 36 3.6688 4.2705 5.1776 8.4185 6.6865 6.6865 7.5525 6.6865 6.6865 7.6865 5.6865 5.8205 7.5525 5.8205 6.6865 4.9544 3.9696 3.3269 3.6276 2.342 2.6428 2 6.0665 6.6865 7.3065 7.6865 8.3065 7.6865 5.6865 5.0665 5.6865 8.0894 4.9544 1.9435 2.4307 1.3894 2.766 -0.6455 -1.0321 -0.766 2.234 -0.766 0.734 -1.766 -2.766 -1.766 -1.766 -0.266 -0.266 0.734 1.234 1.234 1.0603 1.8264 0.1206 1.6528 -0.053 0.713 -2.766 -3.386 -2.766 -2.386 -1.766 -1.146 -1.146 -1.766 -2.386 1.044 1.854 2.1277 -0.6356 0.6054 8 8 8 8 8 8 17 17 18 19 20 21 18 19 20 21 22 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 529 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07330000600000000000000000000000000000000003C4000000000000000010000001E02100000000C8A819820330083C000008802215210008200002005000888010002C888202A8953108420002885228889870080000E00000000008100000000000001020000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z)-1-tert-butyl-5-[(2,6-dichlorophenyl)methylene]hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z)-1-tert-butyl-5-[(2,6-dichlorophenyl)methylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (5<I>Z</I>)-1-<I>tert</I>-butyl-5-[(2,6-dichlorophenyl)methylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z)-1-tert-butyl-5-[(2,6-dichlorophenyl)methylidene]-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z)-5-[[2,6-bis(chloranyl)phenyl]methylidene]-1-tert-butyl-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z)-1-tert-butyl-5-(2,6-dichlorobenzylidene)barbituric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H14Cl2N2O3/c1-15(2,3)19-13(21)9(12(20)18-14(19)22)7-8-10(16)5-4-6-11(8)17/h4-7H,1-3H3,(H,18,20,22)/b9-7- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VNFYPFMHIXJORP-CLFYSBASSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 340.0381477 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H14Cl2N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 341.2 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C)N1C(=O)C(=CC2=C(C=CC=C2Cl)Cl)C(=O)NC1=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C)N1C(=O)/C(=C\C2=C(C=CC=C2Cl)Cl)/C(=O)NC1=O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 66.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 340.0381477 22 0 0 0 1 1 0 0 1 -1