65676164 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 7 7 7 7 7 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 2 2 3 3 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 11 13 13 14 14 15 15 16 16 17 17 18 18 18 19 8 9 10 10 11 10 12 11 12 12 18 28 7 8 20 21 9 22 23 24 25 26 27 13 14 15 16 29 17 30 19 31 19 32 33 34 35 36 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 3.5827 5.3147 4.4487 6.1808 5.3147 2.5 2 3.4782 2.6691 4.4487 6.1808 5.3147 7.0468 7.0468 7.9128 7.9128 8.7788 6.1808 8.7788 2.6916 1.9336 1.4984 1.5851 4.0982 3.543 2.1675 2.9791 4.7778 6.5098 7.9128 7.9128 9.3158 5.8708 6.7177 6.4908 9.3158 1 1 -0.5 -0.5 -2 2.2024 1.3364 1.9945 0.5933 0.5 0.5 -1 1 2 0.5 2.5 1 -2.5 2 2.7921 2.4546 1.7008 0.8757 1.9945 2.6111 0.2288 0.0563 -2.31 2.31 -0.12 3.12 0.69 -3.0369 -2.81 -1.9631 2.31 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 13 13 14 15 16 17 10 11 10 12 11 12 14 15 16 17 19 19 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 273 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07380000000000000000000000000000001600000003C400000000000000001C000001C00100000000C00C11B04331087C81000A002226224008280092000A00988A02804988828A28099118420086880028888071080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-methyl-4-phenyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-methyl-4-phenyl-6-(1-pyrrolidinyl)-1,3,5-triazin-2-amine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-methyl-4-phenyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-methyl-4-phenyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-methyl-4-phenyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl-(4-phenyl-6-pyrrolidino-s-triazin-2-yl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H17N5/c1-15-13-16-12(11-7-3-2-4-8-11)17-14(18-13)19-9-5-6-10-19/h2-4,7-8H,5-6,9-10H2,1H3,(H,15,16,17,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HLWMXQPTRUMTRP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 255.14839556 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H17N5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 255.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CNC1=NC(=NC(=N1)C2=CC=CC=C2)N3CCCC3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CNC1=NC(=NC(=N1)C2=CC=CC=C2)N3CCCC3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 53.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 255.14839556 19 0 0 0 0 0 0 0 1 -1