71204050 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 10 11 12 12 13 14 15 15 16 16 16 17 17 19 19 20 21 21 22 6 11 26 11 14 14 20 18 22 18 38 39 7 23 24 8 10 9 25 12 16 13 27 17 13 28 29 15 18 19 30 31 32 20 33 21 34 35 22 36 37 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 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 6.3301 8.0622 8.9282 10.6603 8.9282 5.4641 4.5981 3.732 2.866 4.5981 7.1962 2.866 3.732 8.9282 9.7942 2 7.1962 9.7942 10.6603 8.0622 11.5263 11.5263 5.8626 5.0656 3.732 6.3301 5.135 2.3291 3.732 2.31 1.4631 1.69 6.6592 10.6603 8.0622 12.0632 12.0632 8.9282 8.3913 0.06 0.06 1.56 -1.44 -1.44 0.56 0.06 0.56 0.06 -0.94 0.56 -0.94 -1.44 0.56 0.06 0.56 1.56 -0.94 0.56 2.06 0.06 -0.94 1.035 1.035 1.18 -0.56 -1.25 -1.25 -2.06 1.0969 0.87 0.0231 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 7 7 8 9 10 11 12 15 15 17 19 21 11 14 14 20 18 22 8 10 9 12 13 17 13 18 19 20 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 00000371E07B80000000000000000000000000000000000000003C588000000000000001F000001C00100000000C00C11B043FB096C81000A002326764008280293102A009D8A03864988828E2C0D9D1842408689002C8C8271080400E00000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-amino-3-pyridyl)-N-(m-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-[(3-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>-[(3-methylphenyl)methyl]pyrimidin-4-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-aminopyridin-3-yl)-N-[(3-methylphenyl)methyl]pyrimidin-4-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-azanylpyridin-3-yl)-N-[(3-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]-(3-methylbenzyl)amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H17N5/c1-12-4-2-5-13(10-12)11-21-15-7-9-20-17(22-15)14-6-3-8-19-16(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 OXKNHNOERDUXNG-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=C1)CNC2=NC(=NC=C2)C3=C(N=CC=C3)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=CC=C1)CNC2=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