58261697 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 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 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 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 19 20 21 22 22 22 23 23 23 24 25 26 27 27 27 5 10 6 10 24 26 25 26 7 9 8 9 11 12 13 14 28 17 18 29 19 30 20 31 21 32 18 19 22 20 21 23 24 25 33 34 35 36 37 38 39 40 41 42 43 44 27 45 46 47 2 1 1 2 2 1 1 2 1 1 1 2 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 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 6.3301 7.1962 9.7942 8.9282 5.4641 6.3301 4.5981 6.3301 5.4641 7.1962 4.5981 3.732 5.4641 7.1962 2.866 6.3301 8.0622 3.732 2.866 5.4641 7.1962 2 6.3301 8.9282 8.0622 9.7942 10.6603 4.9272 5.135 3.732 4.9272 7.7331 3.732 2.3291 4.9272 7.7331 1.69 1.4631 2.31 6.9501 6.3301 5.7101 8.9282 7.5252 10.3503 11.1972 10.9703 -2.25 -0.75 -2.25 -3.75 -1.75 -0.25 -2.25 0.75 -0.75 -1.75 -3.25 -1.75 1.25 1.25 -3.25 2.75 -2.25 -3.75 -2.25 2.25 2.25 -3.75 3.75 -1.75 -3.25 -3.25 -3.75 -0.44 -3.56 -1.13 0.94 0.94 -4.37 -1.94 2.56 2.56 -3.2131 -4.06 -4.2869 3.75 4.37 3.75 -1.13 -3.56 -4.2869 -4.06 -3.2131 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 3 3 4 4 5 6 7 7 8 8 11 12 13 14 15 15 16 16 17 17 5 10 6 10 24 26 25 26 9 9 11 12 13 14 18 19 20 21 18 19 20 21 24 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 415 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 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 00000371E07B80000000000000000000000000000000000000003C788100000000000001F400001C00000000000C08C11F043F9096081000A003366764008280293102A009D8203864988828A2C0D9D1842408688002C8C8271080C00E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-methylpyrimidin-5-yl)-4,6-bis(p-tolyl)pyrimidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,6-bis(4-methylphenyl)-2-(2-methyl-5-pyrimidinyl)pyrimidine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,6-bis(4-methylphenyl)-2-(2-methylpyrimidin-5-yl)pyrimidine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,6-bis(4-methylphenyl)-2-(2-methylpyrimidin-5-yl)pyrimidine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,6-bis(4-methylphenyl)-2-(2-methylpyrimidin-5-yl)pyrimidine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-methylpyrimidin-5-yl)-4,6-bis(p-tolyl)pyrimidine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H20N4/c1-15-4-8-18(9-5-15)21-12-22(19-10-6-16(2)7-11-19)27-23(26-21)20-13-24-17(3)25-14-20/h4-14H,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XZBLAKGLYKXCCC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 352.16879665 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H20N4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 352.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)C2=CC(=NC(=N2)C3=CN=C(N=C3)C)C4=CC=C(C=C4)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)C2=CC(=NC(=N2)C3=CN=C(N=C3)C)C4=CC=C(C=C4)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 51.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 352.16879665 27 0 0 0 0 0 0 0 1 -1