5838 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 8 8 8 7 7 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 1 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 16 16 16 14 15 17 14 17 32 15 17 33 7 10 14 15 8 13 9 18 19 11 20 21 16 22 23 12 24 25 13 26 27 28 29 30 31 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 5.4641 2 3.732 4.5981 2.866 3.732 4.232 3.732 4.232 3.232 5.232 5.732 5.232 4.5981 2.866 2.232 3.732 3.2571 3.2571 4.3397 3.6494 3.8147 3.1244 5.8147 5.1244 6.207 6.207 5.542 2.232 1.612 2.232 5.135 2.3291 0.201 0.201 -2.799 -1.299 -1.299 0.201 1.067 1.933 2.799 1.067 2.799 1.933 1.067 -0.299 -0.299 1.067 -1.799 2.3315 1.5345 3.4096 3.0111 1.279 1.6776 3.0111 3.4096 1.5345 2.3315 0.5301 1.687 1.067 0.447 -1.609 -1.609 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 392 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 2 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371E07330000000000000000000000000000000000000002C4000000000000000000000001E00100000000E00818000030002C0000088022152100000000020000000080100000880001A08C1000400000885220800031888C08F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 5-(cyclohexen-1-yl)-5-ethyl-hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 5-(1-cyclohexenyl)-5-ethyl-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 5-(cyclohexen-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 5-(cyclohexen-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 5-(cyclohexen-1-yl)-5-ethyl-barbituric acid InChI Standard 1 1.0.4 InChI nist.gov 2012.02.08 InChI=1S/C12H16N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17) InChIKey Standard 1 1.0.4 InChI nist.gov 2012.02.08 WTYGAUXICFETTC-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.02.08 1.8 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 236.116092 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C12H16N2O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 236.26704 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CCC1(C(=O)NC(=O)NC1=O)C2=CCCCC2 SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CCC1(C(=O)NC(=O)NC1=O)C2=CCCCC2 Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 75.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 236.116092 17 0 0 0 0 0 0 0 1 5