1487824 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 35 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 6 6 7 8 8 9 10 11 11 12 12 14 14 14 15 15 16 16 9 17 7 8 18 7 13 10 13 13 26 27 9 11 12 10 14 15 19 16 20 21 22 23 17 24 17 25 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 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 2.866 2.866 2.866 4.5981 5.4641 6.3301 3.732 2.866 3.732 4.5981 3.732 2 5.4641 4.5981 3.732 2 2.866 2.3291 4.269 1.4631 5.2181 4.5981 3.9781 4.269 1.4631 6.8671 6.3301 2.5 -3.5 0.5 0.5 2 0.5 1 -0.5 2 2.5 -1 -1 1 3.5 -2 -2 -2.5 0.81 -0.69 -0.69 3.5 4.12 3.5 -2.31 -2.31 0.81 -0.12 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 7 8 8 9 11 12 15 16 7 13 10 13 9 11 12 10 15 16 17 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 248 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07380000410000000000000000000000000000000003C400000000000000001C000001C0250000001A80A81162033F096C81000A001266264008280292107A40998203066B8882862C1DBD1842408689002C8C8271000000000004000000000000000800000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromo-N4-(4-chlorophenyl)-6-methyl-pyrimidine-2,4-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromo-N4-(4-chlorophenyl)-6-methylpyrimidine-2,4-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromo-4-<I>N</I>-(4-chlorophenyl)-6-methylpyrimidine-2,4-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromo-4-N-(4-chlorophenyl)-6-methylpyrimidine-2,4-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromanyl-N4-(4-chlorophenyl)-6-methyl-pyrimidine-2,4-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-amino-5-bromo-6-methyl-pyrimidin-4-yl)-(4-chlorophenyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H10BrClN4/c1-6-9(12)10(17-11(14)15-6)16-8-4-2-7(13)3-5-8/h2-5H,1H3,(H3,14,15,16,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WLUWADRUYNDGJO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 311.97774 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H10BrClN4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 313.58 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=NC(=N1)N)NC2=CC=C(C=C2)Cl)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=NC(=N1)N)NC2=CC=C(C=C2)Cl)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 63.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 311.97774 17 0 0 0 0 0 0 0 1 -1