4909 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 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 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 10 10 11 11 11 12 12 13 13 14 14 15 15 16 9 8 9 10 21 8 10 22 6 7 8 9 11 17 18 12 13 19 20 23 24 25 14 26 15 27 16 28 16 29 30 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 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 5.4641 2 4.5981 2.866 3.732 3.232 4.232 2.866 4.5981 3.732 2.232 5.232 3.732 5.732 4.232 5.232 3.8147 3.1244 3.3335 4.1306 5.135 2.3291 2.232 1.612 2.232 5.542 3.112 6.352 3.922 5.542 -0.299 -0.299 -1.799 -1.799 -0.299 0.567 0.567 -0.799 -0.799 -2.299 0.567 0.567 1.433 1.433 2.299 2.299 0.779 1.1776 -2.774 -2.774 -2.109 -2.109 1.187 0.567 -0.053 0.0301 1.433 1.433 2.836 2.836 8 8 8 8 8 8 7 7 12 13 14 15 12 13 14 15 16 16 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 279 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C07330000000000000000000000000000000000000003C4000000000000000010000001E00100000000E00819804330082C0000088022152100002000020000008888108008888203A88D5118420002883020888071888C08F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 5-ethyl-5-phenyl-hexahydropyrimidine-4,6-dione IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 5-ethyl-5-phenyl-1,3-diazinane-4,6-dione IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 5-ethyl-5-phenyl-1,3-diazinane-4,6-dione IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 5-ethyl-5-phenyl-1,3-diazinane-4,6-dione IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 5-ethyl-5-phenyl-hexahydropyrimidine-4,6-quinone InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 DQMZLTXERSFNPB-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 0.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 218.105528 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C12H14N2O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 218.25176 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCC1(C(=O)NCNC1=O)C2=CC=CC=C2 SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCC1(C(=O)NCNC1=O)C2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 58.2 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 218.105528 16 0 0 0 0 0 0 0 1 3