60167880 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 7 7 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 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 14 14 15 16 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 24 25 25 25 26 27 28 29 15 16 42 13 15 13 21 5 28 6 53 29 8 10 11 30 9 12 13 14 31 32 33 34 35 36 17 37 20 38 19 18 39 40 20 41 22 23 21 25 43 44 26 45 27 46 26 27 28 47 48 49 50 51 29 52 1 1 1 1 2 2 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 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 48 49 50 51 52 53 7.9128 9.6448 10.5109 3.4782 2.5 2 10.5109 11.3769 11.3769 10.5109 9.6448 12.2429 10.5109 12.2429 8.7788 7.0468 13.109 6.1808 8.7788 13.109 9.6448 6.1808 5.3147 4.4487 7.9128 5.3147 4.4487 3.5827 2.6691 11.0478 9.8909 10.5109 11.1309 9.9548 9.1079 9.3348 12.2429 12.2429 7.4453 6.6482 13.6459 7.9128 13.6459 9.6448 6.7177 5.3147 8.2228 7.3759 7.6028 5.3147 3.9118 2.5402 2.2478 0.6344 0.6344 2.1344 -1.8601 -2.068 -1.202 -0.8656 -0.3656 0.6344 -1.8656 -0.3656 -0.8656 1.1344 1.1344 1.1344 1.1344 -0.3656 0.6344 2.1344 0.6344 2.6344 -0.3656 1.1344 -0.3656 2.6344 -0.8656 0.6344 -0.8656 -0.4588 -1.1756 -1.8656 -2.4856 -1.8656 0.1714 -0.0556 -0.9025 -1.4856 1.7544 1.6094 1.6094 -0.6756 0.0144 0.9444 3.2544 -0.6756 1.7544 3.1714 2.9444 2.0975 -1.4856 0.9444 0.1476 -2.6344 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 5 6 8 8 9 12 14 15 17 18 18 19 22 23 24 24 28 13 15 13 21 5 28 6 29 9 12 14 17 20 19 20 22 23 21 26 27 26 27 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 492 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 2 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 00000371E07B80000000000000000000000000000001600000003C608000000000000001F400001C00180000000D08C11F043FB096CA1000A2033667640082842D3192A019F8A03874988868A2C0D951842408688002C8C8271080C00EC0000000001000008000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-isopropylphenyl)-5-methyl-N-[[4-(2H-triazol-4-yl)phenyl]methyl]pyrimidin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-2-(2-propan-2-ylphenyl)-N-[[4-(2H-triazol-4-yl)phenyl]methyl]-4-pyrimidinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-2-(2-propan-2-ylphenyl)-<I>N</I>-[[4-(2<I>H</I>-triazol-4-yl)phenyl]methyl]pyrimidin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-2-(2-propan-2-ylphenyl)-N-[[4-(2H-triazol-4-yl)phenyl]methyl]pyrimidin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-methyl-2-(2-propan-2-ylphenyl)-N-[[4-(2H-1,2,3-triazol-4-yl)phenyl]methyl]pyrimidin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5-methyl-2-o-cumenyl-pyrimidin-4-yl)-[4-(2H-triazol-4-yl)benzyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H24N6/c1-15(2)19-6-4-5-7-20(19)23-24-12-16(3)22(27-23)25-13-17-8-10-18(11-9-17)21-14-26-29-28-21/h4-12,14-15H,13H2,1-3H3,(H,24,25,27)(H,26,28,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HHAWHHVAIQFUCJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 384.20624479 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H24N6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 384.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CN=C(N=C1NCC2=CC=C(C=C2)C3=NNN=C3)C4=CC=CC=C4C(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CN=C(N=C1NCC2=CC=C(C=C2)C3=NNN=C3)C4=CC=CC=C4C(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 79.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 384.20624479 29 0 0 0 0 0 0 0 1 -1