66297527 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 35 7 7 7 7 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 2 2 3 3 4 4 5 5 5 6 6 6 7 7 9 9 10 10 10 11 12 14 14 15 15 16 16 17 17 17 18 19 19 20 21 21 21 12 8 9 8 13 11 18 13 21 33 7 8 14 11 15 10 12 17 22 23 16 13 18 24 19 25 20 26 27 28 29 30 20 31 32 34 35 36 1 2 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 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 4.666 5.5321 3.8 4.666 2.934 4.666 3.8 4.666 5.5321 6.3981 3.8 4.666 3.8 5.5321 2.9061 2.9061 7.2641 5.5321 2 2 2.934 6.7966 5.9996 6.069 2.9132 2.9132 6.9541 7.801 7.5741 6.069 1.4643 1.4643 2.397 3.554 2.934 2.314 3.0173 0.5173 0.5173 -2.9827 2.0173 -0.9827 -1.4827 0.0173 1.5173 2.0173 -2.4827 2.0173 1.5173 -1.4827 -0.948 -3.0173 1.5173 -2.4827 -1.4619 -2.5035 3.0173 2.4923 2.4923 -1.1727 -0.328 -3.6373 0.9804 1.2073 2.0543 -2.7927 -1.1498 -2.8156 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 11 12 14 15 16 19 8 9 8 13 11 18 7 14 11 15 12 16 13 18 19 20 20 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 340 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07B80000010000000000000000000000000000000003C5880000000000000B1FC00001C0050000001AC08C11F043FF0F6C81000A003366764008280293102A409D8A03864B88828E2C0D9D1842408688002C8C8271080C00E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5-bromo-6-ethyl-N-methyl-2-(4-quinolyl)pyrimidin-4-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-bromo-6-ethyl-N-methyl-2-(4-quinolinyl)-4-pyrimidinamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-bromo-6-ethyl-<I>N</I>-methyl-2-quinolin-4-ylpyrimidin-4-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-bromo-6-ethyl-N-methyl-2-quinolin-4-ylpyrimidin-4-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5-bromanyl-6-ethyl-N-methyl-2-quinolin-4-yl-pyrimidin-4-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [5-bromo-6-ethyl-2-(4-quinolyl)pyrimidin-4-yl]-methyl-amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H15BrN4/c1-3-12-14(17)16(18-2)21-15(20-12)11-8-9-19-13-7-5-4-6-10(11)13/h4-9H,3H2,1-2H3,(H,18,20,21) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GKBTXHOERRSISK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 342.04801 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H15BrN4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 343.22 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=C(C(=NC(=N1)C2=CC=NC3=CC=CC=C23)NC)Br SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=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 2021.05.07 342.04801 21 0 0 0 0 0 0 0 1 -1