46861512 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 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 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 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 13 14 14 18 18 19 20 20 21 21 22 22 22 23 23 23 24 24 25 25 26 27 28 28 29 29 32 32 32 14 30 15 31 32 16 17 30 12 15 16 16 17 42 18 19 46 11 14 33 34 23 35 36 20 21 15 17 19 37 38 24 25 39 28 40 29 41 26 27 30 43 44 45 26 47 27 48 49 50 31 51 31 52 53 54 55 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 13 15 17 19 9 39 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 5.4641 10.6603 12.3923 14.1244 12.3923 6.3301 12.3923 13.2583 9.7942 3.732 2.866 12.3923 11.5263 4.5981 11.5263 13.2583 12.3923 8.9282 10.6603 13.2583 11.5263 7.1962 2 8.9282 8.0622 8.0622 7.1962 13.2583 11.5263 6.3301 12.3923 13.2583 3.3335 4.1306 3.2646 2.4675 4.9966 4.1996 10.6603 13.7953 10.9893 13.7953 1.69 1.4631 2.31 9.7942 9.4651 8.0622 8.0622 6.6592 13.7953 10.9893 12.9483 13.7953 13.5683 3 0 -4 0 3 4.5 0 1.5 1.5 3 3.5 -1 1.5 3.5 0.5 0.5 2 2 2 -1.5 -1.5 3 3 3 1.5 3.5 2 -2.5 -2.5 3.5 -3 -4.5 2.525 2.525 3.975 3.975 3.975 3.975 2.62 -1.19 -1.19 1.81 3.5369 2.69 2.4631 0.88 3.31 0.88 4.12 1.69 -2.81 -2.81 -5.0369 -4.81 -3.9631 8 8 8 8 8 8 8 8 8 8 8 8 12 12 18 18 20 21 22 22 24 25 28 29 20 21 24 25 28 29 26 27 26 27 31 31 0 Compound Canonicalized 5 2010.08.11 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 736 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B38000000000000000000000000000000000000003C6080000000000000014000001E00100000000C0CE1980633CE83C00400880225D658008208002522000888810E6CC88C263ACCF59B8631286CD533C8E9E7B8D9239E08400000000000001080000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 butyl 4-[[(Z)-[1-(4-methoxyphenyl)-2,4,6-trioxo-hexahydropyrimidin-5-ylidene]methyl]amino]benzoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[[(Z)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]amino]benzoic acid butyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 butyl 4-[[(<I>Z</I>)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]amino]benzoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 butyl 4-[[(Z)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]amino]benzoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 butyl 4-[[(Z)-[1-(4-methoxyphenyl)-2,4,6-tris(oxidanylidene)-1,3-diazinan-5-ylidene]methyl]amino]benzoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[[(Z)-[2,4,6-triketo-1-(4-methoxyphenyl)hexahydropyrimidin-5-ylidene]methyl]amino]benzoic acid butyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H23N3O6/c1-3-4-13-32-22(29)15-5-7-16(8-6-15)24-14-19-20(27)25-23(30)26(21(19)28)17-9-11-18(31-2)12-10-17/h5-12,14,24H,3-4,13H2,1-2H3,(H,25,27,30)/b19-14- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DJQOOBULRGVOKZ-RGEXLXHISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 437.15868546 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H23N3O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 437.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCOC(=O)C1=CC=C(C=C1)NC=C2C(=O)NC(=O)N(C2=O)C3=CC=C(C=C3)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCOC(=O)C1=CC=C(C=C1)N/C=C\2/C(=O)NC(=O)N(C2=O)C3=CC=C(C=C3)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 114 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 437.15868546 32 0 0 0 1 1 0 0 1 -1