41879612 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 16 8 8 8 7 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 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 9 12 13 14 15 16 16 17 17 18 18 19 20 20 20 21 21 21 9 15 12 20 13 21 11 10 11 24 10 12 10 13 15 19 11 22 23 14 14 25 16 17 26 18 27 19 28 29 30 31 32 33 34 35 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 2 1 1 2 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 32 33 34 35 8.9282 4.5981 2.866 7.1962 6.3301 5.4641 4.5981 9.7942 8.0622 5.4641 7.1962 4.5981 3.732 3.732 9.7942 10.6603 11.5263 11.5263 10.6603 3.732 2 7.6636 8.4607 6.3301 3.1951 10.6603 12.0632 12.0632 10.6603 4.042 3.1951 3.422 2.31 1.4631 1.69 -0.5 2 -1 0.5 -1 0.5 -1 -2 -1 -0.5 -0.5 1 -0.5 0.5 -1 -0.5 -1 -2 -2.5 2.5 -0.5 -1.475 -1.475 -1.62 0.81 0.12 -0.69 -2.31 -3.12 3.0369 2.81 1.9631 0.0369 -0.19 -1.0369 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 8 12 13 15 16 17 18 10 12 10 13 15 19 14 14 16 17 18 19 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 323 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073B0004000000000000000000000000000000000002C580000000000000001E000001E04100000000800C5D206BF9596C81408A8003177740082D829712AB009D8383E6C988C2DE2E4F9D98424286B910EE8E8261000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4,6-dimethoxypyrimidin-2-yl)-2-(2-pyridylsulfanyl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4,6-dimethoxy-2-pyrimidinyl)-2-(2-pyridinylthio)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(4,6-dimethoxypyrimidin-2-yl)-2-pyridin-2-ylsulfanylacetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4,6-dimethoxypyrimidin-2-yl)-2-pyridin-2-ylsulfanylacetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4,6-dimethoxypyrimidin-2-yl)-2-pyridin-2-ylsulfanyl-ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4,6-dimethoxypyrimidin-2-yl)-2-(2-pyridylthio)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H14N4O3S/c1-19-10-7-11(20-2)17-13(16-10)15-9(18)8-21-12-5-3-4-6-14-12/h3-7H,8H2,1-2H3,(H,15,16,17,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AWYQQTLMNZLDMJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.07866149 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H14N4O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=NC(=N1)NC(=O)CSC2=CC=CC=N2)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=NC(=N1)NC(=O)CSC2=CC=CC=N2)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 112 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.07866149 21 0 0 0 0 0 0 0 1 -1