5517961 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 57 8 8 8 8 8 8 7 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 1 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 16 16 17 17 18 18 19 21 21 23 24 24 25 25 26 26 27 27 28 29 30 30 30 31 31 31 32 33 33 33 19 30 14 22 31 15 20 32 11 14 15 15 20 40 23 24 43 27 32 54 12 34 35 13 36 37 17 18 16 20 23 19 38 21 39 22 22 41 42 25 26 28 44 29 45 28 29 46 47 48 49 50 51 52 53 33 55 56 57 1 1 2 1 1 2 2 2 1 1 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 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 16 14 20 23 42 9 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 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 57 7.1962 6.3301 8.9282 9.7942 8.0622 3.732 8.0622 8.9282 6.3301 2.866 8.0622 8.9282 8.9282 7.1962 8.9282 7.1962 8.0622 9.7942 8.0622 8.0622 9.7942 8.9282 6.3301 5.4641 4.5981 5.4641 3.732 3.732 4.5981 7.1962 9.7942 2.866 2 7.4516 7.8501 9.5388 9.1403 7.5252 10.3312 9.4651 10.3312 5.7932 6.8671 4.5981 6.001 3.1951 4.5981 6.5762 7.1962 7.8162 9.4842 10.3312 10.1042 2.3291 2.31 1.4631 1.69 -4.75 -0.25 -5.75 -0.25 2.75 6.25 -0.25 1.25 2.75 4.75 -1.25 -1.75 -2.75 0.25 0.25 1.25 -3.25 -3.25 -4.25 1.75 -4.25 -4.75 1.75 3.25 2.75 4.25 4.25 3.25 4.75 -5.75 -6.25 5.75 6.25 -1.1423 -1.8326 -1.8577 -1.1674 -2.94 -2.94 1.56 -4.56 1.44 3.06 2.13 4.56 2.94 5.37 -5.75 -6.37 -5.75 -6.7869 -6.56 -5.7131 4.44 6.7869 6.56 5.7131 8 8 8 8 8 8 8 8 8 8 8 8 13 13 17 18 19 21 24 24 25 26 27 27 17 18 19 21 22 22 25 26 28 29 28 29 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 777 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB8000000000000000000000000000000000000003C6080000000000000014000001E00100000000C0CC1980633C683C004008802255650008208002122000888810EECC88D262ACCF19B84302A6CD733CAE8C790D0B20E20008100000040004001020000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[4-[[(E)-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-hexahydropyrimidin-5-ylidene]methyl]amino]phenyl]acetamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[4-[[(E)-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]amino]phenyl]acetamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[4-[[(<I>E</I>)-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]amino]phenyl]acetamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[4-[[(E)-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]amino]phenyl]acetamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[4-[[(E)-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-tris(oxidanylidene)-1,3-diazinan-5-ylidene]methyl]amino]phenyl]ethanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[4-[[(E)-(1-homoveratryl-2,4,6-triketo-hexahydropyrimidin-5-ylidene)methyl]amino]phenyl]acetamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H24N4O6/c1-14(28)25-17-7-5-16(6-8-17)24-13-18-21(29)26-23(31)27(22(18)30)11-10-15-4-9-19(32-2)20(12-15)33-3/h4-9,12-13,24H,10-11H2,1-3H3,(H,25,28)(H,26,29,31)/b18-13+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YIYRLFJOQLGDMQ-QGOAFFKASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.16958450 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H24N4O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)NC1=CC=C(C=C1)NC=C2C(=O)NC(=O)N(C2=O)CCC3=CC(=C(C=C3)OC)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)NC1=CC=C(C=C1)N/C=C/2\C(=O)NC(=O)N(C2=O)CCC3=CC(=C(C=C3)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 126 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.16958450 33 0 0 0 1 1 0 0 1 -1