2746297 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 16 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 2 3 4 4 5 5 6 6 6 7 7 8 9 9 11 11 12 13 13 14 14 15 15 16 17 17 17 19 19 19 7 10 18 19 18 9 10 10 11 8 28 29 8 13 14 12 17 12 18 20 15 21 16 22 16 23 27 24 25 26 30 31 32 1 1 1 1 2 1 2 1 2 1 1 1 1 2 2 2 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 7.1962 2.866 3.732 6.3301 5.4641 8.9282 8.0622 8.9282 5.4641 6.3301 4.5981 4.5981 8.0622 9.7942 8.9282 9.7942 5.4641 3.732 2 4.0611 7.5252 10.3312 8.9282 6.0841 5.4641 4.8441 10.3312 9.4651 8.3913 1.69 1.4631 2.31 -0.845 -0.345 -1.845 0.655 -0.845 -1.845 -0.345 -0.845 1.155 -0.345 -0.345 0.655 0.655 -0.345 1.155 0.655 2.155 -0.845 -0.845 0.965 0.965 -0.655 1.775 2.155 2.775 2.155 0.965 -2.155 -2.155 -0.3081 -1.155 -1.3819 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 7 7 8 9 11 13 14 15 9 10 10 11 8 13 14 12 12 15 16 16 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 316 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07330004000000000000000000000000000000000003C400000000000000001C000001E0410000000080881D60233D996481408A80124F26C0482D029670AB009983DB06CD88A2E32E0FDF98535086CD00358E9A7BC00000000000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(2-aminophenyl)sulfanyl-6-methyl-pyrimidine-4-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2-aminophenyl)thio]-6-methyl-4-pyrimidinecarboxylic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(2-aminophenyl)sulfanyl-6-methylpyrimidine-4-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(2-aminophenyl)sulfanyl-6-methylpyrimidine-4-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 2-(2-aminophenyl)sulfanyl-6-methyl-pyrimidine-4-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2-aminophenyl)thio]-6-methyl-pyrimidine-4-carboxylic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H13N3O2S/c1-8-7-10(12(17)18-2)16-13(15-8)19-11-6-4-3-5-9(11)14/h3-7H,14H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QAUJLCZVDJWYBL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 275.07284784 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H13N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 275.33 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=NC(=N1)SC2=CC=CC=C2N)C(=O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=NC(=N1)SC2=CC=CC=C2N)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 103 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 275.07284784 19 0 0 0 0 0 0 0 1 -1