4850 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 8 8 7 7 7 7 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 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 14 14 15 15 16 17 18 19 19 20 20 21 21 22 16 19 17 19 7 8 11 9 10 13 13 20 13 21 9 23 24 10 25 26 27 28 29 30 12 31 32 14 15 16 33 18 34 17 18 35 36 37 22 38 22 39 40 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 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 10.7404 10.7404 6.3301 4.5981 2.866 3.732 5.4641 6.3301 4.5981 5.4641 7.1962 8.0622 3.732 8.9282 8.0622 9.7942 9.7942 8.9282 11.3241 2 2.866 2 5.8626 5.0656 6.5422 6.9407 4.386 3.9875 5.0656 5.8626 7.5947 6.7976 8.9282 7.5252 8.9282 11.7849 11.7849 1.4631 2.866 1.4631 1.5547 -0.0547 1.25 0.25 0.25 -1.25 1.75 0.25 1.25 -0.25 1.75 1.25 -0.25 1.75 0.25 1.25 0.25 -0.25 0.75 -0.25 -1.75 -1.25 2.225 2.225 -0.3326 0.3577 1.8326 1.1423 -0.7249 -0.7249 2.225 2.225 2.37 -0.06 -0.87 0.3353 1.1647 0.06 -2.37 -1.56 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 12 12 14 15 16 17 20 21 13 20 13 21 14 15 16 18 17 18 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 356 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 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 00000371E07BB0000000000000000000000000000001200000003C588000000000004801C000001E00000000000C04C19A073D9E97081400A002306764008288293122A009D8203EEC989D6EA2C4F95BB4342A6CC013CEA827B0D0120E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]pyrimidine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-piperonylpiperazino)pyrimidine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H18N4O2/c1-4-17-16(18-5-1)20-8-6-19(7-9-20)11-13-2-3-14-15(10-13)22-12-21-14/h1-5,10H,6-9,11-12H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OQDPVLVUJFGPGQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 298.14297583 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H18N4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 298.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=NC=CC=N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=NC=CC=N4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 50.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 298.14297583 22 0 0 0 0 0 0 0 1 -1