4253032 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 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 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 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 27 27 28 29 30 31 31 31 8 9 10 10 13 12 13 18 22 6 7 32 33 8 34 35 9 36 37 38 39 40 41 11 12 42 14 15 16 18 20 21 17 43 19 22 44 23 24 25 45 26 46 47 28 48 29 49 30 50 30 51 28 29 31 52 53 54 55 56 57 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 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 46 47 48 49 50 51 52 53 54 55 56 57 8.9282 9.7942 8.9282 6.3301 8.9282 9.7942 8.0622 9.7942 8.0622 8.9282 8.0622 8.0622 9.7942 7.1962 10.6603 6.3301 5.4641 7.1962 4.5981 11.5263 10.6603 5.4641 3.732 4.5981 12.3923 11.5263 2.866 2.866 3.732 12.3923 2 9.3267 8.5297 10.4048 10.0063 7.8501 7.4516 10.0063 10.4048 7.4516 7.8501 7.5252 6.3301 7.7331 11.5263 10.1233 4.9272 3.732 5.135 12.9292 11.5263 2.3291 3.732 12.9292 2.31 1.4631 1.69 1.25 -0.25 -1.75 -3.25 3.25 2.75 2.75 1.75 1.75 0.25 -0.25 -1.25 -1.25 -1.75 -1.75 -1.25 -1.75 -2.75 -1.25 -1.25 -2.75 -2.75 -1.75 -0.25 -1.75 -3.25 -0.25 -1.25 0.25 -2.75 0.25 3.725 3.725 2.6423 3.3326 3.3326 2.6423 1.1674 1.8577 1.8577 1.1674 0.06 -0.63 -3.06 -0.63 -3.06 -3.06 -2.37 0.06 -1.44 -3.87 -1.56 0.87 -3.06 0.7869 0.56 -0.2869 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 10 11 14 14 15 15 16 17 19 19 20 21 23 24 25 26 27 27 10 13 12 13 18 22 11 12 16 18 20 21 17 22 23 24 25 26 28 29 30 30 28 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 533 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B80000000000000000000000000000000000000003C78B102000000000001F400001C00000000000C08C11F043FB097081000A003366764008280293102A009D8203864988828E2C0D9D1842408688002C8C8271080C00EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-phenyl-4-(1-piperidyl)-6-[5-(p-tolyl)-3-pyridyl]pyrimidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[5-(4-methylphenyl)-3-pyridinyl]-2-phenyl-6-(1-piperidinyl)pyrimidine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[5-(4-methylphenyl)pyridin-3-yl]-2-phenyl-6-piperidin-1-ylpyrimidine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[5-(4-methylphenyl)pyridin-3-yl]-2-phenyl-6-piperidin-1-ylpyrimidine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[5-(4-methylphenyl)pyridin-3-yl]-2-phenyl-6-piperidin-1-yl-pyrimidine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-phenyl-4-piperidino-6-[5-(p-tolyl)-3-pyridyl]pyrimidine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H26N4/c1-20-10-12-21(13-11-20)23-16-24(19-28-18-23)25-17-26(31-14-6-3-7-15-31)30-27(29-25)22-8-4-2-5-9-22/h2,4-5,8-13,16-19H,3,6-7,14-15H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VJMKTLNHOHHYOC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 406.21574685 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H26N4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 406.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)C2=CC(=CN=C2)C3=CC(=NC(=N3)C4=CC=CC=C4)N5CCCCC5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)C2=CC(=CN=C2)C3=CC(=NC(=N3)C4=CC=CC=C4)N5CCCCC5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 41.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 406.21574685 31 0 0 0 0 0 0 0 1 -1