66297458 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 2 3 3 4 4 5 5 6 6 6 7 7 9 10 11 11 12 12 13 13 15 15 15 16 16 17 18 18 19 20 20 20 21 21 21 14 10 15 24 8 10 8 12 9 17 7 8 11 9 13 16 14 17 22 14 20 18 23 21 25 26 19 27 28 19 29 30 31 32 33 34 35 36 1 1 1 1 1 2 2 1 1 2 1 1 2 1 2 2 1 1 1 2 1 1 1 1 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 34 35 36 4.666 2.934 3.8 5.5321 4.666 4.666 3.8 4.666 3.8 3.8 5.5321 5.5321 2.9061 4.666 2.934 2.9061 5.5321 2 2 6.3981 2.068 6.069 2.9132 2.397 3.5446 3.146 2.9132 6.069 1.4643 1.4643 6.7081 6.935 6.0881 2.378 1.531 1.758 2.7673 1.7673 0.2673 0.2673 -3.2327 -1.2327 -1.7327 -0.2327 -2.7327 1.2673 -1.7327 1.2673 -1.198 1.7673 2.7673 -3.2673 -2.7327 -1.7118 -2.7535 1.7673 3.2673 -1.4227 -0.578 1.4573 2.6597 3.3499 -3.8873 -3.0427 -1.3998 -3.0656 1.2304 2.0773 2.3043 3.8043 3.5773 2.7304 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 7 9 10 11 12 13 16 18 8 10 8 12 9 17 7 11 9 13 16 14 17 14 18 19 19 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 00000371C07B80000010000000000000000000000000000000003C5880000000000000B1FC00001C0050000001AC08C11F043FF0F6C81000A003366764008280293102A409D8A03864B88828E2C0D9D1842408689002C8C8271080C00E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5-bromo-N-ethyl-6-methyl-2-(4-quinolyl)pyrimidin-4-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-bromo-N-ethyl-6-methyl-2-(4-quinolinyl)-4-pyrimidinamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-bromo-<I>N</I>-ethyl-6-methyl-2-quinolin-4-ylpyrimidin-4-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-bromo-N-ethyl-6-methyl-2-quinolin-4-ylpyrimidin-4-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5-bromanyl-N-ethyl-6-methyl-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]-ethyl-amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H15BrN4/c1-3-18-16-14(17)10(2)20-15(21-16)12-8-9-19-13-7-5-4-6-11(12)13/h4-9H,3H2,1-2H3,(H,18,20,21) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QWHJNMIOQKOACF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.9 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 CCNC1=NC(=NC(=C1Br)C)C2=CC=NC3=CC=CC=C23 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCNC1=NC(=NC(=C1Br)C)C2=CC=NC3=CC=CC=C23 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