69021687 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 7 7 7 7 7 6 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 2 2 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 9 9 9 11 12 12 12 13 13 13 14 14 15 15 17 17 18 18 19 19 20 21 21 22 23 23 24 12 16 36 10 16 11 16 10 40 41 22 24 7 8 9 25 10 11 14 15 26 27 28 31 13 29 30 17 32 33 18 34 19 35 21 22 20 37 20 38 39 23 42 43 24 44 45 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 1 1 1 6 7 8 9 25 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 6.3301 4.5981 5.4641 2.866 6.3301 2.866 3.732 2.866 2 3.732 4.5981 6.3301 7.1962 2 3.732 5.4641 7.1962 2 3.732 2.866 8.0622 6.3301 8.0622 7.1962 2.866 1.69 1.4631 2.31 5.7196 6.1181 4.5981 7.8067 7.4082 1.4631 4.269 6.8671 1.4631 4.269 2.866 2.866 2.3291 8.5991 5.7932 8.5991 7.1962 -0.25 -0.25 1.25 -0.25 -4.25 1.75 1.25 2.75 1.25 0.25 1.75 -1.25 -1.75 3.25 3.25 0.25 -2.75 4.25 4.25 4.75 -3.25 -3.25 -4.25 -4.75 1.13 1.7869 0.94 0.7131 -1.1423 -1.8326 2.37 -1.8577 -1.1674 2.94 2.94 0.06 4.56 4.56 5.37 -0.87 0.06 -2.94 -2.94 -4.56 -5.37 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 5 5 6 7 7 8 8 14 15 17 17 18 19 21 23 10 16 11 16 22 24 9 10 11 14 15 18 19 21 22 20 20 23 24 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 358 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B80000000000000000000000000000000000000003C588000000000000001F000001C00100000000D00C11A043FB096C81000A002326764008280293102A009D8A03864988828E2C0D9D1842408689002C8C8271080C00E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(1-phenylethyl)-N2-[2-(3-pyridyl)ethyl]pyrimidine-2,4-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(1-phenylethyl)-N2-[2-(3-pyridinyl)ethyl]pyrimidine-2,4-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(1-phenylethyl)-2-<I>N</I>-(2-pyridin-3-ylethyl)pyrimidine-2,4-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(1-phenylethyl)-2-N-(2-pyridin-3-ylethyl)pyrimidine-2,4-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(1-phenylethyl)-N2-(2-pyridin-3-ylethyl)pyrimidine-2,4-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-amino-5-(1-phenylethyl)pyrimidin-2-yl]-[2-(3-pyridyl)ethyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H21N5/c1-14(16-7-3-2-4-8-16)17-13-23-19(24-18(17)20)22-11-9-15-6-5-10-21-12-15/h2-8,10,12-14H,9,11H2,1H3,(H3,20,22,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VOJZAWNDBGXIIB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 319.17969569 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H21N5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 319.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=CC=C1)C2=CN=C(N=C2N)NCCC3=CN=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=CC=C1)C2=CN=C(N=C2N)NCCC3=CN=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 76.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 319.17969569 24 1 0 1 0 0 0 0 1 -1