7080829 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 8 8 7 7 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 13 14 14 17 17 18 18 19 19 19 20 20 21 21 22 22 22 23 15 16 7 8 11 9 10 12 12 15 34 15 16 19 9 24 25 10 26 27 28 29 30 31 13 32 33 14 17 18 16 35 20 36 21 37 22 38 39 23 40 23 41 42 43 44 45 2 2 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 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 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 10.6603 8.9282 5.4641 7.1962 8.9282 9.7942 6.3301 5.4641 7.1962 6.3301 4.5981 8.0622 3.732 8.0622 9.7942 8.9282 2.866 3.732 10.6603 2 2.866 10.6603 2 5.9316 6.7287 5.252 4.8535 7.4082 7.8067 6.7287 5.9316 4.1996 4.9966 8.9282 7.5252 2.866 4.269 10.8723 11.2708 1.4631 2.866 11.2803 10.6603 10.0403 1.4631 -0.75 2.25 -1.75 -0.75 -0.75 0.75 -2.25 -0.75 -1.75 -0.25 -2.25 -0.25 -1.75 0.75 -0.25 1.25 -2.25 -0.75 1.25 -1.75 -0.25 2.25 -0.75 -2.725 -2.725 -0.1674 -0.8577 -2.3326 -1.6423 0.2249 0.2249 -2.725 -2.725 -1.37 1.06 -2.87 -0.44 0.6674 1.3577 -2.06 0.37 2.25 2.87 2.25 -0.44 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 12 13 13 14 17 18 20 21 12 15 15 16 14 17 18 16 20 21 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 477 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 00000371E07BB0000000000000000000000000000000000000003C4080000000000000010000001E00100000000C00C19804330083C000008802215250008200002002000888000804C88860228091119420086887228888471080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(4-benzylpiperazin-1-yl)-3-ethyl-1H-pyrimidine-2,4-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-ethyl-6-[4-(phenylmethyl)-1-piperazinyl]-1H-pyrimidine-2,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(4-benzylpiperazin-1-yl)-3-ethyl-1<I>H</I>-pyrimidine-2,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(4-benzylpiperazin-1-yl)-3-ethyl-1H-pyrimidine-2,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-ethyl-6-[4-(phenylmethyl)piperazin-1-yl]-1H-pyrimidine-2,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(4-benzylpiperazino)-3-ethyl-uracil InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H22N4O2/c1-2-21-16(22)12-15(18-17(21)23)20-10-8-19(9-11-20)13-14-6-4-3-5-7-14/h3-7,12H,2,8-11,13H2,1H3,(H,18,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FPXZVDQBYNAOKT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 314.17427596 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H22N4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 314.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1C(=O)C=C(NC1=O)N2CCN(CC2)CC3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1C(=O)C=C(NC1=O)N2CCN(CC2)CC3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 55.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 314.17427596 23 0 0 0 0 0 0 0 1 -1