67704242 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 36 37 38 39 40 41 42 43 44 45 46 16 16 8 8 8 8 8 8 8 7 7 7 7 7 6 6 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 1 1 1 1 1 2 2 2 2 7 8 8 9 9 10 11 11 11 12 12 13 13 14 14 15 17 17 18 18 19 19 20 20 22 22 23 24 24 24 25 26 27 28 28 28 29 29 29 3 4 10 15 5 6 10 17 16 25 28 26 29 16 16 21 32 15 22 21 25 21 26 18 19 30 20 31 24 33 23 34 23 35 36 37 38 39 27 27 40 41 42 43 44 45 46 2 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 2 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 17 2 30 19 24 33 3 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 36 37 38 39 40 41 42 43 44 45 46 8.9282 8.0622 9.4282 8.4282 9.0622 7.0622 7.1962 2.866 4.5981 8.0622 6.3301 9.7942 4.5981 5.4641 9.7942 7.1962 8.0622 10.6603 8.9282 11.5263 5.4641 10.6603 11.5263 8.9282 3.732 4.5981 3.732 2 3.732 7.5252 10.6603 6.3301 9.4651 12.0632 10.6603 12.0632 8.3082 8.9282 9.5482 3.1951 2.31 1.4631 1.69 4.042 3.1951 3.422 0.5 -1 -0.366 1.366 -1 -1 1.5 0 3 -0 0 2 0 1.5 1 0.5 -2 0.5 -2.5 1 0.5 2.5 2 -3.5 0.5 2 1.5 0.5 3.5 -2.31 -0.12 -0.62 -2.19 0.69 3.12 2.31 -3.5 -4.12 -3.5 1.81 1.0369 0.81 -0.0369 4.0369 3.81 2.9631 8 8 8 8 8 8 8 1 8 8 8 8 8 12 12 13 13 14 14 15 17 18 20 22 25 26 15 22 21 25 21 26 18 19 20 23 23 27 27 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 779 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E073B8006000000000000000000000000000000000002C580000000000000001E000001E04104000000800C5D206BF9596C81402A80030677470CAD8393122A009D8383E6C988C2DE2C4F9D98424286B810EC8E8261000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(4,6-dimethoxypyrimidin-2-yl)-1-prop-1-enylsulfonyl-1-(2-pyridylsulfonyl)urea IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(4,6-dimethoxy-2-pyrimidinyl)-1-prop-1-enylsulfonyl-1-(2-pyridinylsulfonyl)urea IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(4,6-dimethoxypyrimidin-2-yl)-1-prop-1-enylsulfonyl-1-pyridin-2-ylsulfonylurea IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(4,6-dimethoxypyrimidin-2-yl)-1-prop-1-enylsulfonyl-1-pyridin-2-ylsulfonylurea IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(4,6-dimethoxypyrimidin-2-yl)-1-prop-1-enylsulfonyl-1-pyridin-2-ylsulfonyl-urea IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(4,6-dimethoxypyrimidin-2-yl)-1-prop-1-enylsulfonyl-1-(2-pyridylsulfonyl)urea InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H17N5O7S2/c1-4-9-28(22,23)20(29(24,25)13-7-5-6-8-16-13)15(21)19-14-17-11(26-2)10-12(18-14)27-3/h4-10H,1-3H3,(H,17,18,19,21) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BPYVTRQKUSKVIJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 443.05694025 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H17N5O7S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 443.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC=CS(=O)(=O)N(C(=O)NC1=NC(=CC(=N1)OC)OC)S(=O)(=O)C2=CC=CC=N2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC=CS(=O)(=O)N(C(=O)NC1=NC(=CC(=N1)OC)OC)S(=O)(=O)C2=CC=CC=N2 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 175 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 443.05694025 29 0 0 0 1 0 1 0 1 -1