5312145 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 16 8 8 7 7 7 7 7 7 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 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 20 20 20 21 21 21 2 3 4 10 11 22 11 19 18 19 18 20 28 19 21 29 17 30 31 12 13 14 15 23 16 24 18 25 17 26 17 27 32 33 34 35 36 37 2 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 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 6.001 5.501 6.501 6.8671 8.5991 9.4651 8.5991 10.3312 2.5369 5.135 7.7331 4.269 5.135 7.7331 3.403 4.269 3.403 8.5991 9.4651 9.4651 11.1972 6.8671 4.269 5.672 7.1962 2.866 4.269 8.0622 10.3312 2 2.5369 9.7751 10.0021 9.1551 11.5072 11.7341 10.8872 -0.94 -1.806 -0.074 -1.44 -1.44 0.06 1.56 -1.44 1.06 -0.44 -0.94 -0.94 0.56 0.06 -0.44 1.06 0.56 0.56 -0.94 2.06 -0.94 -2.06 -1.56 0.87 0.37 -0.75 1.68 1.87 -2.06 0.75 1.68 1.5231 2.37 2.5969 -1.4769 -0.63 -0.4031 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 10 10 11 12 13 14 15 16 11 19 18 19 12 13 14 15 16 18 17 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 418 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E073B0004000000000000000000000000000000000003C400000000000000001C000001C0410400000080881520433F196C81002A00026626470C280392102A00998B8386498882822C0D9D184240868900248C8271000000000040000000000000008000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-amino-N-[2,6-bis(methylamino)pyrimidin-4-yl]benzenesulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-amino-N-[2,6-bis(methylamino)-4-pyrimidinyl]benzenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-amino-<I>N</I>-[2,6-bis(methylamino)pyrimidin-4-yl]benzenesulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-amino-N-[2,6-bis(methylamino)pyrimidin-4-yl]benzenesulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-azanyl-N-[2,6-bis(methylamino)pyrimidin-4-yl]benzenesulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-amino-N-[2,6-bis(methylamino)pyrimidin-4-yl]benzenesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H16N6O2S/c1-14-10-7-11(17-12(15-2)16-10)18-21(19,20)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H3,14,15,16,17,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JELFWSXQTXRMAJ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 308.10554495 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H16N6O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 308.36 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNC1=CC(=NC(=N1)NC)NS(=O)(=O)C2=CC=C(C=C2)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNC1=CC(=NC(=N1)NC)NS(=O)(=O)C2=CC=C(C=C2)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 130 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 308.10554495 21 0 0 0 0 0 0 0 1 -1