9586767 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 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 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 10 11 11 12 13 13 13 15 15 16 16 18 19 19 19 20 20 20 21 21 21 10 21 7 14 25 14 17 15 17 16 17 14 39 40 9 10 9 11 13 22 12 12 23 24 26 27 28 18 19 18 20 29 30 31 32 33 34 35 36 37 38 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 3 -1 17 14 2 6 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 2.866 4.5981 5.4641 7.1962 6.3301 6.3301 4.5981 5.4641 5.4641 3.732 4.5981 3.732 6.3301 5.4641 8.0622 7.1962 6.3301 8.0622 8.9282 7.1962 2 6.001 4.5981 3.1951 4.0611 6.0201 6.8671 6.6401 8.5991 8.6182 9.4651 9.2382 7.8162 7.1962 6.5762 1.69 1.4631 2.31 6.8671 6.3301 -1.75 -0.75 0.75 0.75 2.25 -0.75 -1.75 -3.25 -2.25 -2.25 -3.75 -3.25 -3.75 -0.25 1.25 2.75 1.25 2.25 0.75 3.75 -2.25 -1.94 -4.37 -3.56 -0.44 -4.2869 -4.06 -3.2131 2.56 0.2131 0.44 1.2869 3.75 4.37 3.75 -1.7131 -2.56 -2.7869 -0.44 -1.37 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 7 7 8 8 10 11 15 16 15 17 16 17 9 10 9 11 12 12 18 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 352 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E073A0000000000000000000000000000000000000003C400000000000000001C000001E00100000000C0C819E0233D696C81400A003246264008288292122A0099820376C988E2E22C4F9DB8534286CD01358E82790C0000E20000040000010004000008000002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4,6-dimethylpyrimidin-2-yl)-1-(2-methoxy-5-methyl-phenyl)guanidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4,6-dimethyl-2-pyrimidinyl)-1-(2-methoxy-5-methylphenyl)guanidine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4,6-dimethylpyrimidin-2-yl)-1-(2-methoxy-5-methylphenyl)guanidine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4,6-dimethylpyrimidin-2-yl)-1-(2-methoxy-5-methylphenyl)guanidine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4,6-dimethylpyrimidin-2-yl)-1-(2-methoxy-5-methyl-phenyl)guanidine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4,6-dimethylpyrimidin-2-yl)-1-(2-methoxy-5-methyl-phenyl)guanidine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H19N5O/c1-9-5-6-13(21-4)12(7-9)19-14(16)20-15-17-10(2)8-11(3)18-15/h5-8H,1-4H3,(H3,16,17,18,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KIZUXAWHEGBAJW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 285.15896025 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H19N5O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 285.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C(C=C1)OC)NC(=NC2=NC(=CC(=N2)C)C)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C(C=C1)OC)N/C(=N/C2=NC(=CC(=N2)C)C)/N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 85.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 285.15896025 21 0 0 0 1 1 0 0 1 -1