53385430 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 17 9 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 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 13 13 14 15 15 16 16 16 17 18 19 19 19 20 20 21 21 23 23 24 24 25 25 26 26 27 27 28 14 22 7 8 11 9 10 12 12 17 12 18 9 29 30 10 31 32 33 34 35 36 13 37 38 14 15 20 21 39 17 18 19 40 41 23 42 43 22 44 22 45 24 25 26 46 27 47 28 48 28 49 50 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 2 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 6.3301 8.0622 4.5981 4.5981 5.4641 3.732 5.4641 3.732 5.4641 3.732 4.5981 4.5981 5.4641 6.3301 5.4641 4.5981 5.4641 3.732 4.5981 7.1962 6.3301 7.1962 3.732 2.866 3.732 2 2.866 2 6.0747 5.6762 3.52 3.1215 5.6762 6.0747 3.1215 3.52 4.386 3.9875 4.9272 6.001 3.1951 4.8101 5.2087 7.7331 6.3301 2.866 4.269 1.4631 2.866 1.4631 2.5 5.5 2.5 0.5 -1 -1 2 2 1 1 3.5 -0.5 4 3.5 5 -2.5 -2 -2 -3.5 4 5.5 5 -4 -3.5 -5 -4 -5.5 -5 1.8923 2.5826 2.5826 1.8923 0.4174 1.1077 1.1077 0.4174 4.0826 3.3923 5.31 -2.31 -2.31 -4.0826 -3.3923 3.69 6.12 -2.88 -5.31 -3.69 -6.12 -5.31 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 13 13 14 15 16 16 20 21 23 23 24 25 26 27 12 17 12 18 14 15 20 21 17 18 22 22 24 25 26 27 28 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 460 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B81000400000000000000000000000000000000003C788100000000000001D000001D02000000000C02C11A2C3D9097081000A002306764008280293105A009D8202846988868A2C1DB51942408688002C8C8271080C00E00000000000100000000000000020000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-benzyl-2-[4-[(2-chloro-4-fluoro-phenyl)methyl]piperazin-1-yl]pyrimidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(2-chloro-4-fluorophenyl)methyl]-1-piperazinyl]-5-(phenylmethyl)pyrimidine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-benzyl-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]pyrimidine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-benzyl-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]pyrimidine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(2-chloranyl-4-fluoranyl-phenyl)methyl]piperazin-1-yl]-5-(phenylmethyl)pyrimidine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-benzyl-2-[4-(2-chloro-4-fluoro-benzyl)piperazino]pyrimidine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H22ClFN4/c23-21-13-20(24)7-6-19(21)16-27-8-10-28(11-9-27)22-25-14-18(15-26-22)12-17-4-2-1-3-5-17/h1-7,13-15H,8-12,16H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XEDSSSZOTSUILN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 396.1517026 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H22ClFN4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 396.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN1CC2=C(C=C(C=C2)F)Cl)C3=NC=C(C=N3)CC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN1CC2=C(C=C(C=C2)F)Cl)C3=NC=C(C=N3)CC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 32.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 396.1517026 28 0 0 0 0 0 0 0 1 -1