6454 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 8 8 8 7 7 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 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 14 15 15 17 17 12 13 16 12 16 27 13 16 28 7 9 12 13 8 11 18 10 19 20 15 21 22 14 23 24 14 25 26 17 29 30 31 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 2 1 1 1 7 6 8 11 18 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 5.732 2.268 4 4.866 3.134 4 4.5 5.4945 3.5 5.7024 4.0933 4.866 3.134 4.8364 2.5 4 2 4.8377 5.4945 6.1111 4.0826 3.3923 6.2921 5.9546 3.4868 4.7716 5.403 2.597 2.19 2.31 1.38 0.2756 0.2756 -2.7244 -1.2244 -1.2244 0.2756 1.1417 1.2462 1.1417 2.2244 2.0552 -0.2244 -0.2244 2.7244 1.1417 -1.7244 2.0077 0.6217 0.6262 1.1814 1.3537 1.7523 2.0328 2.7908 2.1841 3.341 -1.5344 -1.5344 0.6047 2.5446 2.0077 3 7 6 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 406 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07330000000000000000000000000000001000000002C0000000000000000000000001E00100000000F00818000010002C0000088002152100000000020000008080100000880001A08C1000400000885220800031888000F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-allyl-5-cyclopent-2-en-1-yl-hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(1-cyclopent-2-enyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-cyclopent-2-en-1-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-cyclopent-2-en-1-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-cyclopent-2-en-1-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-allyl-5-cyclopent-2-en-1-yl-barbituric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H14N2O3/c1-2-7-12(8-5-3-4-6-8)9(15)13-11(17)14-10(12)16/h2-3,5,8H,1,4,6-7H2,(H2,13,14,15,16,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XOVJAYNMQDTIJD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 234.10044231 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H14N2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 234.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CCC1(C(=O)NC(=O)NC1=O)C2CCC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CCC1(C(=O)NC(=O)NC1=O)C2CCC=C2 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 2021.10.14 234.10044231 17 1 0 1 0 0 0 0 1 -1