60167871 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 59 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 1 1 2 2 3 3 4 4 5 5 5 5 6 6 7 7 8 8 8 9 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 20 20 21 21 22 23 23 23 24 24 24 25 26 27 27 28 28 29 30 30 31 8 9 17 9 10 10 22 29 31 6 11 12 32 7 14 10 16 13 33 34 15 35 36 37 38 39 40 20 21 18 41 22 24 19 42 43 44 45 19 46 47 25 48 26 49 50 25 26 27 51 52 53 54 55 28 29 30 56 57 31 58 59 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 2 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 58 59 8.0622 9.7942 10.6603 2.866 10.6603 11.5263 11.5263 7.1962 8.9282 10.6603 10.6603 9.7942 6.3301 12.3923 8.9282 12.3923 8.0622 13.2583 13.2583 6.3301 5.4641 9.7942 4.5981 8.0622 5.4641 4.5981 3.732 2.866 3.732 2 2 11.1972 7.5947 6.7976 10.0403 10.6603 11.2803 10.1042 9.2573 9.4842 12.3923 12.3923 7.4422 8.0622 8.6822 13.7953 13.7953 6.8671 5.4641 9.7942 8.3722 7.5252 7.7522 5.4641 4.0611 2.866 4.269 1.4631 1.4631 0.5 0.5 2 -2.5 -1 -0.5 0.5 1 1 1 -2 -0.5 0.5 -1 2 1 -0.5 -0.5 0.5 -0.5 1 2.5 -0.5 2.5 -1 0.5 -1 -0.5 -2 -1 -2 -1.31 1.475 1.475 -2 -2.62 -2 0.0369 -0.19 -1.0369 -1.62 1.62 -0.5 -1.12 -0.5 -0.81 0.81 -0.81 1.62 3.12 3.0369 2.81 1.9631 -1.62 0.81 0.12 -2.31 -0.69 -2.31 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 6 6 7 9 13 13 14 15 16 18 20 21 23 23 27 27 28 30 9 10 10 22 29 31 7 14 16 15 20 21 18 22 19 19 25 26 25 26 28 29 30 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 529 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B80000000000000000000000000000000000000003C788100000000000001F400001C00000000000D00C11B043FB097081000A002326764008280293102A009D8203864988828E2C0D9D1842408688002C8C8271080C00EC0000000001000008000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-isopropylphenyl)-N,5-dimethyl-N-[[4-(3-pyridyl)phenyl]methyl]pyrimidin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,5-dimethyl-2-(2-propan-2-ylphenyl)-N-[[4-(3-pyridinyl)phenyl]methyl]-4-pyrimidinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>,5-dimethyl-2-(2-propan-2-ylphenyl)-<I>N</I>-[(4-pyridin-3-ylphenyl)methyl]pyrimidin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,5-dimethyl-2-(2-propan-2-ylphenyl)-N-[(4-pyridin-3-ylphenyl)methyl]pyrimidin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,5-dimethyl-2-(2-propan-2-ylphenyl)-N-[(4-pyridin-3-ylphenyl)methyl]pyrimidin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl-(5-methyl-2-o-cumenyl-pyrimidin-4-yl)-[4-(3-pyridyl)benzyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H28N4/c1-19(2)24-9-5-6-10-25(24)26-29-16-20(3)27(30-26)31(4)18-21-11-13-22(14-12-21)23-8-7-15-28-17-23/h5-17,19H,18H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SVTZPPDQAVJXJV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 408.23139691 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H28N4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 408.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CN=C(N=C1N(C)CC2=CC=C(C=C2)C3=CN=CC=C3)C4=CC=CC=C4C(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CN=C(N=C1N(C)CC2=CC=C(C=C2)C3=CN=CC=C3)C4=CC=CC=C4C(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 41.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 408.23139691 31 0 0 0 0 0 0 0 1 -1