69021322 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 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 2 2 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 11 12 12 13 13 15 15 15 16 16 17 17 18 18 19 20 20 21 21 22 23 14 15 33 10 14 11 14 10 37 38 22 23 7 8 24 25 9 26 27 10 11 12 13 28 17 29 18 30 16 31 32 20 21 19 34 19 35 36 22 39 23 40 41 42 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 2 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 8.0622 6.3301 7.1962 4.5981 11.5263 4.5981 4.5981 5.4641 3.732 5.4641 6.3301 3.732 2.866 7.1962 8.9282 9.7942 2.866 2 2 9.7942 10.6603 10.6603 11.5263 3.9875 4.386 5.2087 4.8101 6.3301 4.269 2.866 9.3267 8.5297 8.0622 2.866 1.4631 1.4631 4.5981 4.0611 9.2573 10.6603 10.6603 12.0632 -1.75 -1.75 -0.25 -1.75 -2.75 0.25 1.25 -0.25 1.75 -1.25 0.25 2.75 1.25 -1.25 -1.25 -1.75 3.25 1.75 2.75 -2.75 -1.25 -3.25 -1.75 0.3577 -0.3326 1.1423 1.8326 0.87 3.06 0.63 -0.7751 -0.7751 -2.37 3.87 1.44 3.06 -2.37 -1.44 -3.06 -0.63 -3.87 -1.44 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 5 5 8 8 9 9 12 13 16 16 17 18 20 21 10 14 11 14 22 23 10 11 12 13 17 18 20 21 19 19 22 23 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 325 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 00000371E07B80000000000000000000000000000000000000003C588000000000000001F000001C00100000000C00C11A043DB096C81000A002326764008280293102A009D8A03864988828E2C0D9D1842408688002C8C8271080C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(2-phenylethyl)-N2-(4-pyridylmethyl)pyrimidine-2,4-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(2-phenylethyl)-N2-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(2-phenylethyl)-2-<I>N</I>-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(2-phenylethyl)-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(2-phenylethyl)-N2-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-amino-5-phenethyl-pyrimidin-2-yl)-(4-pyridylmethyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H19N5/c19-17-16(7-6-14-4-2-1-3-5-14)13-22-18(23-17)21-12-15-8-10-20-11-9-15/h1-5,8-11,13H,6-7,12H2,(H3,19,21,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LQKJPEZMXVUGQP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 305.16404563 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H19N5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 305.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)CCC2=CN=C(N=C2N)NCC3=CC=NC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)CCC2=CN=C(N=C2N)NCC3=CC=NC=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 2021.05.07 305.16404563 23 0 0 0 0 0 0 0 1 -1