45100462 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 58 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 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 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 21 22 22 22 23 24 24 25 25 26 26 27 28 28 30 30 20 21 27 30 29 30 9 20 21 15 16 19 17 18 22 19 20 52 10 11 31 12 32 33 13 34 35 14 36 37 14 38 39 40 41 17 42 43 18 44 45 46 47 48 49 23 23 24 50 51 53 25 26 27 54 28 55 29 29 56 57 58 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 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 46 47 48 49 50 51 52 53 54 55 56 57 58 5.4641 3.732 13.3385 13.3385 4.5981 7.1962 8.9282 6.3301 3.732 2.866 3.732 2 2.866 2 7.1962 8.0622 8.0622 8.9282 6.3301 5.4641 4.5981 9.7942 5.4641 10.6603 11.5263 10.6603 12.3923 11.5263 12.3923 13.9221 3.732 3.2646 2.4675 3.9441 4.3426 1.788 1.3894 2.4675 3.2646 1.3894 1.788 6.9841 6.5856 7.6636 8.4607 8.4607 7.6636 9.1403 9.5388 10.1928 9.3957 6.8671 5.4641 11.5263 10.1233 11.5263 14.383 14.383 -2 1 2.3047 0.6953 -0.5 1 2 -0.5 -1 -0.5 -2 -1 -2.5 -2 2 0.5 2.5 1 0.5 -1 0.5 2.5 1 2 2.5 1 2 0.5 1 1.5 -0.38 -0.0251 -0.0251 -2.5826 -1.8923 -0.4174 -1.1077 -2.975 -2.975 -1.8923 -2.5826 2.5826 1.8923 0.0251 0.0251 2.975 2.975 0.4174 1.1077 2.975 2.975 -0.81 1.62 3.12 0.69 -0.12 1.0853 1.9147 8 8 8 8 8 8 8 8 8 8 8 8 5 5 8 8 19 21 24 24 25 26 27 28 20 21 19 20 23 23 25 26 27 28 29 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 685 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB8000000000000000000000000000001200000003C6081000000000048010000001E00100000000C2CC19807310E83C004008802215250008208002022000888000E8CC89D662284B11BB4302A6CC7338EA847B0D0120E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-cyclohexyl-1H-pyrimidine-2,4-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-3-cyclohexyl-1H-pyrimidine-2,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-cyclohexyl-1<I>H</I>-pyrimidine-2,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-cyclohexyl-1H-pyrimidine-2,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-cyclohexyl-1H-pyrimidine-2,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-cyclohexyl-6-(4-piperonylpiperazino)uracil InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H28N4O4/c27-21-13-20(23-22(28)26(21)17-4-2-1-3-5-17)25-10-8-24(9-11-25)14-16-6-7-18-19(12-16)30-15-29-18/h6-7,12-13,17H,1-5,8-11,14-15H2,(H,23,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LAIQMQCGEUEXCK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 412.21105539 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H28N4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 412.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(CC1)N2C(=O)C=C(NC2=O)N3CCN(CC3)CC4=CC5=C(C=C4)OCO5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(CC1)N2C(=O)C=C(NC2=O)N3CCN(CC3)CC4=CC5=C(C=C4)OCO5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 74.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 412.21105539 30 0 0 0 0 0 0 0 1 -1