3233077 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 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 13 13 14 15 15 15 16 16 16 17 17 17 18 19 19 20 21 21 22 23 23 24 8 16 17 12 15 30 12 20 18 20 22 24 7 8 10 9 11 25 26 12 18 13 27 14 28 14 29 33 19 31 32 34 35 36 37 38 39 40 21 22 41 23 42 43 24 44 45 1 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 37 38 39 40 41 42 43 44 45 9.7942 5.4641 6.3301 8.0622 2 8.0622 7.1962 8.9282 7.1962 8.0622 6.3301 6.3301 7.1962 6.3301 4.5981 9.7942 10.6603 8.0622 3.732 7.1962 3.732 2.866 2.866 2 8.5297 9.3267 8.5991 5.7932 7.1962 5.4641 4.1996 4.9966 5.7932 10.4142 9.7942 9.1742 10.3503 11.1972 10.9703 8.5991 7.1962 4.269 2.866 2.866 1.4631 1 -0.5 -2 -2 -0.5 1 0.5 0.5 -0.5 2 1 -1 2.5 2 -1 2 0.5 -1 -0.5 -2.5 0.5 -1 1 0.5 0.0251 0.0251 2.31 0.69 3.12 0.12 -1.475 -1.475 2.31 2 2.62 2 -0.0369 0.19 1.0369 -0.69 -3.12 0.81 -1.62 1.62 0.81 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 5 6 6 7 9 9 10 11 13 19 19 21 23 12 20 18 20 22 24 7 10 11 12 18 13 14 14 21 22 23 24 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 362 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B80000000000000000000000000000000000000003C588000000000000001F000001C00100000000C00C11A043FB097C81000A002326764008280293102A009D8A03864988828E2C0D9D1842408688002C8C8271080C00E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[2-[(dimethylamino)methyl]phenyl]-N-(3-pyridylmethyl)pyrimidin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[2-[(dimethylamino)methyl]phenyl]-N-(3-pyridinylmethyl)-4-pyrimidinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[2-[(dimethylamino)methyl]phenyl]-<I>N</I>-(pyridin-3-ylmethyl)pyrimidin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[2-[(dimethylamino)methyl]phenyl]-N-(pyridin-3-ylmethyl)pyrimidin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[2-[(dimethylamino)methyl]phenyl]-N-(pyridin-3-ylmethyl)pyrimidin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl-[2-[4-(3-pyridylmethylamino)pyrimidin-5-yl]benzyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H21N5/c1-24(2)13-16-7-3-4-8-17(16)18-12-21-14-23-19(18)22-11-15-6-5-9-20-10-15/h3-10,12,14H,11,13H2,1-2H3,(H,21,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SHWUIOOOUJKGPN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.4 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 CN(C)CC1=CC=CC=C1C2=CN=CN=C2NCC3=CN=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)CC1=CC=CC=C1C2=CN=CN=C2NCC3=CN=CC=C3 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 2021.05.07 319.17969569 24 0 0 0 0 0 0 0 1 -1