66301980 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 35 7 7 7 7 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 2 2 3 3 4 4 5 5 5 6 6 6 7 7 9 10 10 11 11 12 12 13 14 14 16 17 17 18 19 19 19 20 20 20 15 8 12 8 13 9 16 13 20 30 7 8 10 9 11 14 16 21 17 22 15 19 15 18 23 24 18 25 26 27 28 29 31 32 33 1 2 1 1 2 1 2 1 1 1 1 1 2 1 2 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 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 4.666 5.5321 3.8 4.666 2.934 4.666 3.8 4.666 3.8 5.5321 2.9061 5.5321 3.8 2.9061 4.666 5.5321 2 2 6.3981 2.934 6.069 2.9132 2.9132 6.069 1.4643 1.4643 6.7081 6.935 6.0881 2.397 3.554 2.934 2.314 3.0173 0.5173 0.5173 -2.9827 2.0173 -0.9827 -1.4827 0.0173 -2.4827 -1.4827 -0.948 1.5173 1.5173 -3.0173 2.0173 -2.4827 -1.4619 -2.5035 2.0173 3.0173 -1.1727 -0.328 -3.6373 -2.7927 -1.1498 -2.8156 1.4804 2.3273 2.5543 1.7073 3.0173 3.6373 3.0173 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 7 7 9 10 11 12 13 14 17 8 12 8 13 9 16 7 10 9 11 14 16 17 15 15 18 18 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 327 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07380000010000000000000000000000000000000003C5880000000000000B1FC00001C0050000001AC08C11F043FF0F6C81000A003366764008280293102A409D8A03864B88828E2C0D9D1842408688002C8C8271080C00E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5-bromo-N,6-dimethyl-2-(4-quinolyl)pyrimidin-4-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-bromo-N,6-dimethyl-2-(4-quinolinyl)-4-pyrimidinamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-bromo-<I>N</I>,6-dimethyl-2-quinolin-4-ylpyrimidin-4-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-bromo-N,6-dimethyl-2-quinolin-4-ylpyrimidin-4-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5-bromanyl-N,6-dimethyl-2-quinolin-4-yl-pyrimidin-4-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [5-bromo-6-methyl-2-(4-quinolyl)pyrimidin-4-yl]-methyl-amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H13BrN4/c1-9-13(16)15(17-2)20-14(19-9)11-7-8-18-12-6-4-3-5-10(11)12/h3-8H,1-2H3,(H,17,19,20) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OEJGKRNSITZYMA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.03236 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H13BrN4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 329.19 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(=NC(=N1)C2=CC=NC3=CC=CC=C23)NC)Br SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(=NC(=N1)C2=CC=NC3=CC=CC=C23)NC)Br Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 50.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.03236 20 0 0 0 0 0 0 0 1 -1