38884 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 16 8 8 8 7 7 7 7 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 5 5 6 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 12 13 15 15 15 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 2 3 4 7 14 13 16 14 16 19 20 16 18 34 10 11 22 23 12 24 25 13 14 15 26 27 17 28 29 30 31 32 33 21 35 36 37 38 39 40 41 42 43 44 45 1 2 2 1 1 1 2 2 1 1 1 1 1 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 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 3 3 2 4 5.5981 4.732 3 6.4641 3 3 3.866 2.134 4.732 3.866 2.134 5.5981 4.732 7.3301 2.134 3.866 8.1962 2.3894 2.788 3.6106 3.212 1.5234 1.9219 2.754 2.134 1.514 5.352 4.732 4.112 6.4641 7.7287 6.9316 1.824 1.597 2.444 3.556 4.403 4.176 7.8862 8.7331 8.5062 -2 -1 -2 -2 0.5 -1 -3 -1 1 2 0.5 2.5 1 -0.5 3.5 -0.5 2 -0.5 -3.5 -3.5 -1 1.1077 0.4174 1.8923 2.5826 2.6077 1.9174 3.5 4.12 3.5 2 2.62 2 -1.62 -0.0251 -0.0251 -2.9631 -3.81 -4.0369 -4.0369 -3.81 -2.9631 -1.5369 -1.31 -0.4631 8 8 8 8 8 8 5 5 6 6 11 11 13 16 14 16 13 14 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 397 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E073B0004000000000000000000000000000000000002C0000000000000000018000001E00104000000C08C19E04039496C81000A003046064308080292120A00118A03C4C18802E0240D8C28414086E901A48482390C0000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-butyl-2-(ethylamino)-6-methyl-pyrimidin-4-yl] N,N-dimethylsulfamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-dimethylsulfamic acid [5-butyl-2-(ethylamino)-6-methyl-4-pyrimidinyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] <I>N</I>,<I>N</I>-dimethylsulfamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [5-butyl-2-(ethylamino)-6-methyl-pyrimidin-4-yl] N,N-dimethylsulfamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-dimethylsulfamic acid [5-butyl-2-(ethylamino)-6-methyl-pyrimidin-4-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H24N4O3S/c1-6-8-9-11-10(3)15-13(14-7-2)16-12(11)20-21(18,19)17(4)5/h6-9H2,1-5H3,(H,14,15,16) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DSKJPMWIHSOYEA-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 316.15691181 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H24N4O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 316.42 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 92.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 316.15691181 21 0 0 0 0 0 0 0 1 -1