72135 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 8 8 8 7 7 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 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 13 13 14 14 14 16 16 10 11 15 10 15 26 11 15 27 7 8 9 17 10 11 13 12 18 19 20 21 22 14 23 24 16 25 28 29 30 31 32 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 1 1 1 1 1 6 7 8 9 17 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 5.4641 2 3.732 4.5981 2.866 4.232 3.732 3.732 5.232 4.5981 2.866 4.232 3.232 3.732 3.732 2.232 4.542 3.2571 3.2571 5.232 5.852 5.232 4.707 4.707 3.542 5.135 2.3291 4.269 3.422 3.1951 1.922 1.922 -0.2321 -0.2321 -3.232 -1.732 -1.732 0.634 -0.2321 1.5 0.634 -0.7321 -0.7321 2.366 0.634 3.232 -2.232 0.634 1.1709 1.8985 1.1015 0.014 0.634 1.254 1.9675 2.7646 1.1709 -2.042 -2.042 3.542 3.769 2.922 1.1709 0.097 3 6 9 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 329 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07330000000000000000000000000000000000000002C0000000000000000000000001E00100000000F00818000030002C0000088002152100000000020000008000100000880001A08C0000400000885220000011808000F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(1-methylbutyl)-5-vinyl-hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-ethenyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-ethenyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-ethenyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-ethenyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(1-methylbutyl)-5-vinyl-barbituric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H16N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h5,7H,2,4,6H2,1,3H3,(H2,12,13,14,15,16) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KGKJZEKQJQQOTD-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 224.11609238 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H16N2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 224.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCC(C)C1(C(=O)NC(=O)NC1=O)C=C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCC(C)C1(C(=O)NC(=O)NC1=O)C=C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 75.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 224.11609238 16 1 0 1 0 0 0 0 1 -1