25803 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 8 8 8 8 8 7 7 7 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 13 13 15 15 15 16 16 18 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 25 26 26 26 27 27 27 29 29 29 12 16 28 14 21 25 17 28 12 15 17 14 17 35 28 55 56 11 12 13 14 18 30 31 19 20 16 32 33 21 34 36 37 38 22 41 23 42 39 40 24 43 24 44 47 26 45 46 27 48 49 29 50 51 52 53 54 2 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 11 12 13 14 3 1 16 2 15 21 34 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 4.269 3.403 7.7331 5.135 6.001 4.269 5.135 6.8671 2.5369 6.001 5.501 5.135 6.501 6.8671 4.269 4.269 6.001 4.501 7.501 6.001 5.135 8.001 6.501 7.501 6.001 6.001 6.8671 3.403 6.8671 6.0836 5.3934 4.0569 3.6584 4.269 7.404 4.501 3.881 4.501 5.7456 5.3471 7.811 5.381 8.621 6.191 6.6116 6.2131 7.811 5.3905 5.789 7.4776 7.0791 6.2471 6.8671 7.4871 2.5369 2 2.451 -1.049 2.451 -2.049 -0.549 -2.549 0.951 0.951 -2.549 2.451 3.317 1.951 3.317 1.951 0.451 -0.549 0.451 3.317 3.317 4.183 -1.049 4.183 5.049 5.049 -2.549 -3.549 -4.049 -2.049 -5.049 3.529 3.9276 1.0336 0.3433 -1.399 0.641 3.937 3.317 2.697 -1.1567 -0.4664 2.78 4.183 4.183 5.586 -2.6567 -1.9664 5.586 -3.4414 -4.1316 -4.1567 -3.4664 -5.049 -5.669 -5.049 -3.169 -2.239 3 8 8 3 8 8 8 8 10 13 13 16 19 20 22 23 11 19 20 34 22 23 24 24 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 619 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 6 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 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E07B38000000000000000000000000000000000000003C4000000000000000010000001E00100000000E14E19806330883C004008802215218000200002000000888010800898B203A88D5118F20002E87229A88071888C08F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 [1-(butoxymethyl)-2-(5-ethyl-2,4,6-trioxo-5-phenyl-hexahydropyrimidin-1-yl)ethyl] carbamate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 carbamic acid [1-butoxy-3-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)propan-2-yl] ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 [1-butoxy-3-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)propan-2-yl] carbamate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 [1-butoxy-3-[5-ethyl-2,4,6-tris(oxidanylidene)-5-phenyl-1,3-diazinan-1-yl]propan-2-yl] carbamate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 carbamic acid [1-(butoxymethyl)-2-(5-ethyl-2,4,6-triketo-5-phenyl-hexahydropyrimidin-1-yl)ethyl] ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C20H27N3O6/c1-3-5-11-28-13-15(29-18(21)26)12-23-17(25)20(4-2,16(24)22-19(23)27)14-9-7-6-8-10-14/h6-10,15H,3-5,11-13H2,1-2H3,(H2,21,26)(H,22,24,27) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 QHZQILHUJDRDAI-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 405.189986 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C20H27N3O6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 405.44488 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCOCC(CN1C(=O)C(C(=O)NC1=O)(CC)C2=CC=CC=C2)OC(=O)N SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCOCC(CN1C(=O)C(C(=O)NC1=O)(CC)C2=CC=CC=C2)OC(=O)N Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 128 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 405.189986 29 2 0 2 0 0 0 0 1 6