4993 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 17 7 7 7 7 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 4 5 5 5 6 6 6 7 8 8 8 9 9 11 11 12 12 13 13 13 15 15 16 16 17 7 14 10 14 10 27 28 14 29 30 7 9 10 8 13 18 19 11 12 15 20 16 21 22 23 24 17 25 17 26 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 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 28 29 30 4.269 5.135 3.403 2.5369 4.269 4.269 5.135 6.001 4.269 3.403 3.403 5.135 6.8671 4.269 3.403 5.135 4.269 6.3996 5.6025 2.866 5.672 6.5571 7.404 7.1771 2.866 5.672 2 2.5369 4.8059 3.732 3.655 -1.845 -1.845 -0.345 -3.345 -0.345 -0.845 -0.345 0.655 -0.845 1.155 1.155 -0.845 -2.345 2.155 2.155 2.655 0.1299 0.1299 0.845 0.845 -1.3819 -1.155 -0.3081 2.465 2.465 -0.655 0.275 -3.655 -3.655 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 6 6 9 9 11 12 15 16 7 14 10 14 7 10 11 12 15 16 17 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 243 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 00000371C07380000400000000000000000000000000000000003C400000000000000001C000001C02100000000C0A811E2033B096481000A003266264008280292105A0099820304698882822C1DBD184240868800248C8271080C00E84000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-chlorophenyl)-6-ethyl-pyrimidine-2,4-diamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-chlorophenyl)-6-ethyl-pyrimidine-2,4-diamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-amino-5-(4-chlorophenyl)-6-ethyl-pyrimidin-4-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WKSAUQYGYAYLPV-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 248.0828741 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H13ClN4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 248.71 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 77.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 248.0828741 17 0 0 0 0 0 0 0 1 -1