67259444 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 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 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 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 24 25 25 26 26 27 27 28 28 29 30 9 10 11 9 11 12 10 11 13 7 8 9 10 14 31 32 15 33 34 16 35 36 17 37 38 18 39 19 40 20 22 21 23 24 41 42 43 25 44 26 45 27 46 28 47 48 49 50 29 51 30 52 29 53 30 54 55 56 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 14 7 39 18 24 41 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 4.5981 8.0622 6.3301 5.4641 7.1962 6.3301 6.8301 5.8301 5.4641 7.1962 6.3301 4.5981 8.0622 6.3301 4.8301 3.732 8.0622 6.8301 4.3301 3.732 7.1962 2.866 8.9282 6.3301 2.866 7.1962 2 8.9282 2 8.0622 7.3051 7.3051 6.4127 5.7225 4.1996 4.9966 8.6728 8.2742 5.7101 4.5201 7.4501 4.6401 3.7101 4.269 6.6592 2.866 9.4651 6.8671 6.0201 5.7932 2.866 6.6592 1.4631 9.4651 1.4631 8.0622 0.7679 0.7679 -2.232 -0.7321 -0.7321 0.7679 1.634 1.634 0.2679 0.2679 -1.232 -1.232 -1.232 2.5 1.634 -0.7321 -2.232 3.366 2.5 0.2679 -2.732 -1.232 -2.732 4.232 0.7679 -3.732 -0.7321 -3.732 0.2679 -4.232 1.2354 2.0325 1.846 2.2446 -1.707 -1.707 -1.3397 -0.6494 2.5 1.097 3.366 3.0369 2.5 0.5779 -2.422 -1.852 -2.422 4.542 4.769 3.922 1.388 -4.042 -1.042 -4.042 0.5779 -4.852 1 8 8 8 8 8 8 8 8 8 8 8 8 14 16 16 17 17 20 21 22 23 25 26 27 28 18 20 22 21 23 25 26 27 28 29 30 29 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 630 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 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 00000371E07B30000000000000000000000000000000000000003C6080000000000000014000001E00000000000E00C1980433008300000088022152100082000020000008880108048888203A88D1118420086887228888071080000F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5-allyl-1,3-dibenzyl-5-but-2-enyl-hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-but-2-enyl-1,3-bis(phenylmethyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1,3-dibenzyl-5-but-2-enyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1,3-dibenzyl-5-but-2-enyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5-but-2-enyl-1,3-bis(phenylmethyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-allyl-1,3-dibenzyl-5-but-2-enyl-barbituric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C25H26N2O3/c1-3-5-17-25(16-4-2)22(28)26(18-20-12-8-6-9-13-20)24(30)27(23(25)29)19-21-14-10-7-11-15-21/h3-15H,2,16-19H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZWZKDQGBKZNFJY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.19434270 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C25H26N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC=CCC1(C(=O)N(C(=O)N(C1=O)CC2=CC=CC=C2)CC3=CC=CC=C3)CC=C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC=CCC1(C(=O)N(C(=O)N(C1=O)CC2=CC=CC=C2)CC3=CC=CC=C3)CC=C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 57.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.19434270 30 0 0 0 1 0 1 0 1 -1