49792501 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 8 8 7 7 7 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 2 3 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 12 13 13 16 17 17 17 18 18 18 15 18 15 7 16 14 17 24 14 16 7 8 9 13 11 19 12 20 11 12 15 21 22 14 23 25 26 27 28 29 30 31 1 1 2 1 2 1 1 1 2 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 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 2 3.732 2 4.5981 2.866 2.866 2.866 2 3.732 2.866 2 3.732 3.732 3.732 2.866 2 4.5981 2 1.4631 4.269 1.4631 4.269 4.269 5.135 1.4631 5.2181 4.5981 3.9781 1.38 2 2.62 -3.25 -3.25 1.75 3.25 3.25 0.25 1.25 -0.25 -0.25 -1.75 -1.25 -1.25 1.75 2.75 -2.75 2.75 4.25 -4.25 0.06 0.06 -1.56 -1.56 1.44 2.94 3.06 4.25 4.87 4.25 -4.25 -4.87 -4.25 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 5 6 6 7 8 9 10 10 13 7 16 14 16 8 9 13 11 12 11 12 14 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 277 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07330000000000000000000000000000000000000003C400000000000000001C000001E00100000000C08819E0637B896C81400A80326F36C008280293502A009D8A1386CD8882EB2C0FDD98435086CD00348E9A798C8F08E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 4-[6-(methylamino)pyrimidin-4-yl]benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[6-(methylamino)-4-pyrimidinyl]benzoic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 4-[6-(methylamino)pyrimidin-4-yl]benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 4-[6-(methylamino)pyrimidin-4-yl]benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 4-[6-(methylamino)pyrimidin-4-yl]benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[6-(methylamino)pyrimidin-4-yl]benzoic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H13N3O2/c1-14-12-7-11(15-8-16-12)9-3-5-10(6-4-9)13(17)18-2/h3-8H,1-2H3,(H,14,15,16) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RIXHARAVFLLVFN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 243.100776666 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H13N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 243.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CNC1=NC=NC(=C1)C2=CC=C(C=C2)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CNC1=NC=NC(=C1)C2=CC=C(C=C2)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 64.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 243.100776666 18 0 0 0 0 0 0 0 1 -1