54725672 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 4 -1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 13 13 14 14 15 16 16 17 17 18 19 19 19 9 11 12 15 7 9 11 11 12 22 8 20 21 13 14 10 12 15 16 23 17 24 19 18 25 18 26 27 28 29 30 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 10 9 12 15 19 4 2 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 2.866 6.3301 4.5981 2.866 4.5981 5.4641 4.5981 3.732 3.732 3.732 5.4641 4.5981 2.866 3.732 2.866 2 2.866 2 2 4.8101 5.2087 6.001 2.866 4.269 1.4631 2.866 1.4631 1.69 1.4631 2.31 0 0 3 3 0 1.5 -1 -1.5 0.5 1.5 0.5 2 -1 -2.5 2 -1.5 -3 -2.5 1.5 -1.5826 -0.8923 1.81 -0.38 -2.81 -1.19 -3.62 -2.81 2.0369 1.19 0.9631 8 8 8 8 8 8 8 8 13 14 16 17 13 14 16 17 18 18 -1 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 450 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 00000371C07338000000000000000000000000000000000000003C4000000000000000010000001E00100000000C04C19804330083C000008802215210008200002020000888010804C888202A88D1118420086887228889071080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (1E)-1-(1-benzyl-2,4,6-trioxo-hexahydropyrimidin-5-ylidene)ethanolate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (1E)-1-[2,4,6-trioxo-1-(phenylmethyl)-1,3-diazinan-5-ylidene]ethanolate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (1<I>E</I>)-1-(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)ethanolate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (1E)-1-(1-benzyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)ethanolate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (1E)-1-[2,4,6-tris(oxidanylidene)-1-(phenylmethyl)-1,3-diazinan-5-ylidene]ethanolate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (1E)-1-(1-benzyl-2,4,6-triketo-hexahydropyrimidin-5-ylidene)ethanolate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H12N2O4/c1-8(16)10-11(17)14-13(19)15(12(10)18)7-9-5-3-2-4-6-9/h2-6,16H,7H2,1H3,(H,14,17,19)/p-1/b10-8+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NDKLHBNXCMNIRL-CSKARUKUSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 259.07188184 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H11N2O4- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 259.24 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=C1C(=O)NC(=O)N(C1=O)CC2=CC=CC=C2)[O-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C/C(=C\1/C(=O)NC(=O)N(C1=O)CC2=CC=CC=C2)/[O-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 89.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 259.07188184 19 0 0 0 1 1 0 0 1 -1