6604928 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 16 8 8 7 7 7 7 7 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 2 -1 8 1 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 19 20 23 23 23 22 23 8 8 9 19 42 10 20 43 19 22 20 22 21 11 12 24 13 14 25 15 26 27 16 28 29 17 30 31 18 32 33 16 34 35 36 37 18 38 39 40 41 21 21 44 45 46 1 1 1 2 1 1 1 1 1 1 2 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 2 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 6.1808 7.0468 5.3147 7.9128 4.4487 7.0468 5.3147 6.1808 8.7788 3.5827 8.8834 9.6924 2.6691 3.4782 9.8615 10.3615 2 2.5 7.0468 5.3147 6.1808 6.1808 5.3147 8.8113 4.1026 8.2634 8.8186 10.194 9.3824 2.9791 2.1675 3.543 4.0982 9.6699 10.4279 10.8631 10.7764 1.5851 1.4984 1.9336 2.6916 7.9128 4.4487 5.0047 4.7778 5.6247 -2 2.5 2.5 1 1 -0.5 -0.5 2 0.5 0.5 -0.4945 0.9067 0.9067 -0.4945 -0.7024 0.1636 0.1636 -0.7024 0.5 0.5 1 -1 -2.5 1.1192 0.1623 -0.4945 -1.1111 1.2712 1.4437 1.4437 1.2712 -1.1111 -0.4945 -1.2921 -0.9546 -0.2008 0.6243 0.6243 -0.2008 -0.9546 -1.2921 1.62 1.62 -1.9631 -2.81 -3.0369 8 8 8 8 8 8 6 6 7 7 19 20 19 22 20 22 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 368 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 2 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 00000371E073B0004000000000000000000000000001830000002C0000000000000000018000001C04140000000828C1120483F096D85008A1000660670080D0294110A02110A028541280480240C840140408081082C000201000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N4,N6-dicyclopentyl-2-methylsulfanyl-5-nitro-pyrimidine-4,6-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N4,N6-dicyclopentyl-2-(methylthio)-5-nitropyrimidine-4,6-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-<I>N</I>,6-<I>N</I>-dicyclopentyl-2-methylsulfanyl-5-nitropyrimidine-4,6-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-N,6-N-dicyclopentyl-2-methylsulfanyl-5-nitropyrimidine-4,6-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N4,N6-dicyclopentyl-2-methylsulfanyl-5-nitro-pyrimidine-4,6-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 cyclopentyl-[6-(cyclopentylamino)-2-(methylthio)-5-nitro-pyrimidin-4-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H23N5O2S/c1-23-15-18-13(16-10-6-2-3-7-10)12(20(21)22)14(19-15)17-11-8-4-5-9-11/h10-11H,2-9H2,1H3,(H2,16,17,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GSGVDKOCBKBMGG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 337.15724617 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H23N5O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 337.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CSC1=NC(=C(C(=N1)NC2CCCC2)[N+](=O)[O-])NC3CCCC3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CSC1=NC(=C(C(=N1)NC2CCCC2)[N+](=O)[O-])NC3CCCC3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 121 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 337.15724617 23 0 0 0 0 0 0 0 1 -1