67638737 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 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 17 16 8 8 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 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 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 27 27 27 28 28 28 29 29 29 32 32 32 33 33 33 35 35 35 26 34 35 16 21 20 11 16 20 28 30 66 29 31 67 30 31 31 34 30 34 12 13 14 17 15 18 22 36 37 23 38 39 40 41 19 42 19 43 44 26 24 45 46 47 48 49 50 51 52 25 53 54 27 55 56 57 58 59 60 61 32 62 63 33 64 65 68 69 70 71 72 73 74 75 76 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 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 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 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 5.7746 4.001 3.1765 5.7746 4.0426 5.7331 2.269 4.001 3.135 4.8671 4.0426 4.9086 3.1765 5.7746 2.3105 3.1765 4.9086 3.1765 4.0426 4.9086 2.3105 6.6406 1.4445 2.3105 1.4445 4.9086 1.4445 6.5991 1.403 4.8671 3.135 7.4651 0.5369 4.001 3.135 6.1732 5.3761 2.709 1.912 2.566 2.9645 5.4455 2.6396 4.0426 1.6999 2.0985 6.3306 7.1776 6.9506 1.1345 0.9076 1.7545 2.9211 2.5226 0.8339 1.2324 4.6965 4.298 2.0645 1.4445 0.8245 6.2006 6.9976 1.0044 1.8015 5.7331 2.269 7.7751 8.0021 7.1551 0.8469 0 0.2269 2.825 2.5981 3.445 5.62 11.7769 5.12 3.62 3.62 14.7769 14.7769 14.7769 13.2769 13.2769 2.62 2.12 2.12 2.62 2.62 4.12 1.12 1.12 0.62 4.12 5.62 2.12 2.12 6.62 7.12 5.12 8.12 14.2769 14.2769 14.2769 14.2769 14.7769 14.7769 12.7769 11.2769 3.095 3.095 3.095 3.095 4.2277 3.5374 0.81 0.81 0 5.7277 5.0374 1.5831 1.81 2.6569 2.6569 1.81 1.5831 6.5123 7.2026 7.2277 6.5374 5.7026 5.0123 8.12 8.74 8.12 13.802 13.802 13.802 13.802 15.3969 15.3969 14.24 15.0869 15.3139 15.3139 15.0869 14.24 11.8139 10.9669 10.74 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 11 11 12 13 17 18 30 31 31 34 30 34 12 13 17 18 19 19 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 429 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB0004400000000000000000000000000000000003C400000000000000001C000001E06100000000C0BE19846B3D087C81408A80225527400825009610080098880084488C82822C09991CC20086C9602C8C8071080C00E00000200000200000000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(butoxymethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide;N2,N4-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(butoxymethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide;N2,N4-diethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(butoxymethyl)-2-chloro-<I>N</I>-(2,6-diethylphenyl)acetamide;2-<I>N</I>,4-<I>N</I>-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(butoxymethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide;2-N,4-N-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(butoxymethyl)-2-chloranyl-N-(2,6-diethylphenyl)ethanamide;N2,N4-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(butoxymethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide;ethyl-[4-(ethylamino)-6-(methylthio)-s-triazin-2-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H26ClNO2.C8H15N5S/c1-4-7-11-21-13-19(16(20)12-18)17-14(5-2)9-8-10-15(17)6-3;1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h8-10H,4-7,11-13H2,1-3H3;4-5H2,1-3H3,(H2,9,10,11,12,13) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SLNUMZVFUNBHPM-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 524.2700234 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H41ClN6O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 525.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCOCN(C1=C(C=CC=C1CC)CC)C(=O)CCl.CCNC1=NC(=NC(=N1)SC)NCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCOCN(C1=C(C=CC=C1CC)CC)C(=O)CCl.CCNC1=NC(=NC(=N1)SC)NCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 118 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 524.2700234 35 0 0 0 0 0 0 0 2 -1