60167873 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 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 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 2 2 3 3 3 4 4 4 5 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 18 19 19 20 20 20 21 22 22 23 23 23 24 24 25 25 26 26 27 28 29 29 30 14 18 14 21 18 20 46 5 26 29 6 30 8 9 10 11 12 13 31 32 33 34 35 36 37 38 39 14 15 16 40 17 41 17 42 43 19 21 23 22 44 45 47 24 25 48 49 50 27 51 28 52 27 28 53 54 30 55 56 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 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 2 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 9.6448 10.5109 7.9128 3.5827 3.4782 2.5 10.5109 11.3769 9.6448 11.0109 10.0109 11.3769 12.2429 10.5109 12.2429 13.109 13.109 8.7788 8.7788 7.0468 9.6448 6.1808 7.9128 5.3147 6.1808 4.4487 4.4487 5.3147 2.6691 2 9.3348 9.1079 9.9548 10.4739 11.3209 11.5478 10.5478 9.7009 9.4739 12.2429 12.2429 13.6459 13.6459 7.4453 6.6482 7.9128 9.6448 8.2228 7.3759 7.6028 5.3147 6.7177 3.9118 5.3147 2.5402 1.3834 0.3512 1.8512 0.3512 -1.1488 -2.1433 -2.3512 -1.1488 -0.6488 -1.6488 -2.0148 -0.2828 0.3512 -1.1488 0.8512 0.8512 -0.6488 0.3512 0.8512 1.8512 0.8512 2.3512 0.3512 2.3512 0.8512 -0.6488 -0.6488 0.3512 -1.1488 -0.742 -1.4852 -1.1118 -1.9588 -2.1857 -2.3248 -2.5517 -1.7048 0.0272 0.2542 -0.5928 -1.7688 1.4712 -0.9588 0.6612 1.3262 1.3262 -0.2688 2.9712 2.8882 2.6612 1.8143 1.4712 -0.9588 0.6612 -1.7688 -0.1356 -1.4204 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 5 6 8 8 12 13 15 16 18 19 22 22 24 25 26 26 29 14 18 14 21 5 29 6 30 12 13 15 16 17 17 19 21 24 25 27 28 27 28 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 526 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 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 00000371E07B80000000000000000000000000000001600000003C608000000000000001F400001C00180000000E08C11B043FF096C81000A2023667640082842D3192A019D8A03874988868E2C0D9D1942408688002C8C8271080C00F88000000001000001000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-tert-butylphenyl)-5-methyl-N-[[4-(triazol-1-yl)phenyl]methyl]pyrimidin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-tert-butylphenyl)-5-methyl-N-[[4-(1-triazolyl)phenyl]methyl]-4-pyrimidinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-<I>tert</I>-butylphenyl)-5-methyl-<I>N</I>-[[4-(triazol-1-yl)phenyl]methyl]pyrimidin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-tert-butylphenyl)-5-methyl-N-[[4-(triazol-1-yl)phenyl]methyl]pyrimidin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-tert-butylphenyl)-5-methyl-N-[[4-(1,2,3-triazol-1-yl)phenyl]methyl]pyrimidin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(2-tert-butylphenyl)-5-methyl-pyrimidin-4-yl]-[4-(triazol-1-yl)benzyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H26N6/c1-17-15-25-23(20-7-5-6-8-21(20)24(2,3)4)28-22(17)26-16-18-9-11-19(12-10-18)30-14-13-27-29-30/h5-15H,16H2,1-4H3,(H,25,26,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VXNPPGHDTSFULZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 398.22189485 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H26N6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 398.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CN=C(N=C1NCC2=CC=C(C=C2)N3C=CN=N3)C4=CC=CC=C4C(C)(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CN=C(N=C1NCC2=CC=C(C=C2)N3C=CN=N3)C4=CC=CC=C4C(C)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 68.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 398.22189485 30 0 0 0 0 0 0 0 1 -1