71204091 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 7 7 7 7 7 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 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 12 13 13 14 15 16 16 17 17 19 20 20 21 21 22 7 10 25 10 15 15 19 18 22 18 38 39 7 8 9 23 24 11 12 13 26 17 14 27 28 29 30 14 31 32 16 18 20 19 33 35 21 34 22 36 37 1 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 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 5.4641 7.1962 8.0622 9.7942 8.0622 3.732 4.5981 2.866 3.732 6.3301 2 2.866 2.866 2 8.0622 8.9282 6.3301 8.9282 7.1962 9.7942 10.6603 10.6603 4.9966 4.1996 5.4641 4.269 1.4631 3.486 2.866 2.246 2.866 1.4631 5.7932 9.7942 7.1962 11.1972 11.1972 8.0622 7.5252 0.06 0.06 1.56 -1.44 -1.44 0.06 0.56 0.56 -0.94 0.56 0.06 1.56 -1.44 -0.94 0.56 0.06 1.56 -0.94 2.06 0.56 0.06 -0.94 1.035 1.035 -0.56 -1.25 0.37 1.56 2.18 1.56 -2.06 -1.25 1.87 1.18 2.68 0.37 -1.25 -2.06 -1.13 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 6 6 8 9 10 11 13 16 16 17 20 21 10 15 15 19 18 22 8 9 11 13 17 14 14 18 20 19 21 22 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 337 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B80000000000000000000000000000000000000003C588000000000000001F000001C00100000000C00C11B043FB096C81000A002326764008280293102A009D8A03864988828E2C0D9D1842408689002C8C8271080800E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-amino-3-pyridyl)-N-(o-tolylmethyl)pyrimidin-4-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-amino-3-pyridinyl)-N-[(2-methylphenyl)methyl]-4-pyrimidinamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-aminopyridin-3-yl)-<I>N</I>-[(2-methylphenyl)methyl]pyrimidin-4-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-aminopyridin-3-yl)-N-[(2-methylphenyl)methyl]pyrimidin-4-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-azanylpyridin-3-yl)-N-[(2-methylphenyl)methyl]pyrimidin-4-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-(2-amino-3-pyridyl)pyrimidin-4-yl]-(2-methylbenzyl)amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H17N5/c1-12-5-2-3-6-13(12)11-21-15-8-10-20-17(22-15)14-7-4-9-19-16(14)18/h2-10H,11H2,1H3,(H2,18,19)(H,20,21,22) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XVVNORNNHMBVLW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 291.14839556 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H17N5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 291.35 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=CC=C1CNC2=NC(=NC=C2)C3=C(N=CC=C3)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=CC=C1CNC2=NC(=NC=C2)C3=C(N=CC=C3)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 76.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 291.14839556 22 0 0 0 0 0 0 0 1 -1