60167892 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 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 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 3 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 14 15 16 16 17 18 18 18 19 19 20 20 20 21 21 22 22 23 23 23 24 25 26 26 27 27 28 29 29 30 13 15 13 17 15 18 41 28 30 6 7 8 31 7 32 33 34 35 9 10 11 13 12 36 14 37 14 38 39 16 17 20 40 19 42 43 21 22 44 45 46 24 47 25 48 24 25 26 49 50 27 28 29 51 52 30 53 54 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 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 9.7942 10.6603 8.0622 2.866 10.6603 9.6602 10.1603 11.5263 11.5263 12.3923 12.3923 13.2583 10.6603 13.2583 8.9282 8.9282 9.7942 7.1962 6.3301 8.0622 6.3301 5.4641 4.5981 5.4641 4.5981 3.732 2.866 3.732 2 2 11.0987 9.5526 9.0776 9.6853 10.6352 12.3923 12.3923 13.7953 13.7953 9.7942 8.0622 7.5947 6.7976 8.3722 7.5252 7.7522 6.8671 5.4641 5.4641 4.0611 2.866 4.269 1.4631 1.4631 0.5 2 0.5 -2.5 -1 -1 -1.866 -0.5 0.5 -1 1 -0.5 1 0.5 1 2 2.5 1 0.5 2.5 -0.5 1 -0.5 -1 0.5 -1 -0.5 -2 -1 -2 -1.4384 -0.3894 -1.212 -2.2646 -2.2646 -1.62 1.62 -0.81 0.81 3.12 -0.12 1.475 1.475 3.0369 2.81 1.9631 -0.81 1.62 -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 1 1 2 2 4 4 8 8 9 10 11 12 15 16 19 19 21 22 23 23 26 26 27 29 13 15 13 17 28 30 9 10 11 12 14 14 16 17 21 22 24 25 24 25 27 28 29 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 527 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B80000000000000000000000018000000000000003C788100000000000001F400001C00100000000D00C11B043FB096C81000A002326764008280293102A009D8A03864988828E2C0D9D1842408688002C8C8271080C00EC0000000001000008000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-cyclopropylphenyl)-5-methyl-N-[[4-(3-pyridyl)phenyl]methyl]pyrimidin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-cyclopropylphenyl)-5-methyl-N-[[4-(3-pyridinyl)phenyl]methyl]-4-pyrimidinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-cyclopropylphenyl)-5-methyl-<I>N</I>-[(4-pyridin-3-ylphenyl)methyl]pyrimidin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-cyclopropylphenyl)-5-methyl-N-[(4-pyridin-3-ylphenyl)methyl]pyrimidin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-cyclopropylphenyl)-5-methyl-N-[(4-pyridin-3-ylphenyl)methyl]pyrimidin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(2-cyclopropylphenyl)-5-methyl-pyrimidin-4-yl]-[4-(3-pyridyl)benzyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H24N4/c1-18-15-28-26(24-7-3-2-6-23(24)21-12-13-21)30-25(18)29-16-19-8-10-20(11-9-19)22-5-4-14-27-17-22/h2-11,14-15,17,21H,12-13,16H2,1H3,(H,28,29,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YTFBNZNGGYGAQN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 392.20009678 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H24N4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 392.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CN=C(N=C1NCC2=CC=C(C=C2)C3=CN=CC=C3)C4=CC=CC=C4C5CC5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CN=C(N=C1NCC2=CC=C(C=C2)C3=CN=CC=C3)C4=CC=CC=C4C5CC5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 50.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 392.20009678 30 0 0 0 0 0 0 0 1 -1