69608702 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 7 7 7 7 7 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 2 2 3 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 16 19 19 20 20 21 22 22 22 23 23 23 14 17 39 17 18 17 41 42 18 19 18 20 7 8 24 25 9 26 27 10 28 29 13 30 31 11 12 15 32 16 33 34 35 36 15 16 37 38 21 22 21 23 40 43 44 45 46 47 48 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 -1 18 17 1 3 3 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 7.1962 5.4641 6.3301 4.5981 3.732 11.5263 12.3923 10.6603 13.2583 9.7942 8.9282 9.7942 14.1244 8.0622 8.0622 8.9282 6.3301 4.5981 3.732 2.866 2.866 3.732 2 11.1278 11.9248 12.7908 11.9938 11.0588 10.2617 12.8598 13.6569 8.9282 10.3312 14.4344 14.6613 13.8144 7.5252 8.9282 7.1962 2.3291 6.8671 5.7932 4.352 3.732 3.112 1.69 1.4631 2.31 -1.19 -1.19 0.31 0.31 -1.19 0.31 0.81 0.81 0.31 0.31 0.81 -0.69 0.81 -0.69 0.31 -1.19 -0.69 -0.69 0.81 -0.69 0.31 1.81 -1.19 -0.1649 -0.1649 1.285 1.285 1.285 1.285 -0.1649 -0.1649 1.43 -1 0.2731 1.12 1.3469 0.62 -1.81 -1.81 0.62 0.62 0.62 1.81 2.43 1.81 -0.6531 -1.5 -1.7269 1 8 8 8 8 8 8 8 8 8 8 8 8 2 4 4 5 5 10 10 11 12 14 14 19 20 17 18 19 18 20 11 12 15 16 15 16 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 352 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B80000000000000000000000000000000000000003C400000000000000001C000001C00100000000C08811E0033D096C81000A003246264008280292102A0099820306498882822C0D9D184240868900248C8271080C00E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4,6-dimethylpyrimidin-2-yl)-1-(4-pentylphenyl)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-(4-pentylphenyl)guanidine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4,6-dimethylpyrimidin-2-yl)-1-(4-pentylphenyl)guanidine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4,6-dimethylpyrimidin-2-yl)-1-(4-pentylphenyl)guanidine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4,6-dimethylpyrimidin-2-yl)-1-(4-pentylphenyl)guanidine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-amylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H25N5/c1-4-5-6-7-15-8-10-16(11-9-15)22-17(19)23-18-20-13(2)12-14(3)21-18/h8-12H,4-7H2,1-3H3,(H3,19,20,21,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BTQYFLBNXUSJBJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 311.21099582 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H25N5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 311.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC1=CC=C(C=C1)NC(=NC2=NC(=CC(=N2)C)C)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC1=CC=C(C=C1)NC(=NC2=NC(=CC(=N2)C)C)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 76.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 311.21099582 23 0 0 0 1 0 1 0 1 -1