9821061 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 35 7 7 7 7 6 6 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 2 2 2 3 3 4 4 5 5 6 6 6 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 23 24 16 7 13 26 7 9 8 9 23 24 7 8 10 12 11 14 25 16 17 15 27 20 21 15 28 29 18 19 30 22 31 22 32 23 33 24 34 35 36 37 1 1 1 1 2 1 1 2 2 1 1 1 2 2 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 1 2 1 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 7.2641 4.666 5.5321 4.666 7.2641 3.8 4.666 3.8 5.5321 2.9061 6.3981 2.9061 5.5321 2 2 7.2641 6.3981 8.1301 7.2641 5.5321 6.3981 8.1301 6.3981 7.2641 2.9132 4.1291 2.9132 1.4643 1.4643 5.8612 8.6671 7.2641 4.9951 6.3981 8.6671 6.3981 7.801 0.25 -1.25 0.25 1.75 -2.75 0.25 -0.25 1.25 1.25 -0.2847 1.75 1.7847 -1.75 0.2292 1.2708 1.25 2.75 1.75 3.25 -2.75 -1.25 2.75 -3.25 -1.75 -0.9046 -1.56 2.4046 -0.0829 1.5829 3.06 1.44 3.87 -3.06 -0.63 3.06 -3.87 -1.44 8 8 8 8 8 8 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 6 8 10 11 11 12 13 13 14 16 17 18 19 20 21 7 9 8 9 23 24 7 8 10 12 14 16 17 15 20 21 15 18 19 22 22 23 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 401 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B80000010000000000000000000000000000000003C7881000000000000B1FC00001C0050000001AC08C11F043DF0F6C81000A003366764008280293102A409D8203864B88828E2C0D9D1842408689002C8CA371080000E00000000000280000000000000050000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-bromophenyl)-N-(4-pyridyl)quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-bromophenyl)-N-pyridin-4-yl-4-quinazolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-bromophenyl)-<I>N</I>-pyridin-4-ylquinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-bromophenyl)-N-pyridin-4-ylquinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-bromophenyl)-N-pyridin-4-yl-quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-(2-bromophenyl)quinazolin-4-yl]-(4-pyridyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H13BrN4/c20-16-7-3-1-5-14(16)18-23-17-8-4-2-6-15(17)19(24-18)22-13-9-11-21-12-10-13/h1-12H,(H,21,22,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NZFSBHMJKSDUJJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 376.03236 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H13BrN4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 377.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(=NC(=N2)C3=CC=CC=C3Br)NC4=CC=NC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(=NC(=N2)C3=CC=CC=C3Br)NC4=CC=NC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 50.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 376.03236 24 0 0 0 0 0 0 0 1 -1