44246390 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 47 48 49 50 51 16 8 8 8 7 7 7 7 6 6 6 6 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 1 1 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 20 20 20 21 21 22 22 23 24 25 26 26 26 27 27 18 16 23 26 24 27 9 12 13 10 14 18 10 12 34 16 18 41 11 28 29 11 16 30 31 17 32 33 15 35 36 19 37 38 20 39 40 21 22 42 43 44 23 45 25 46 24 25 47 27 48 49 50 51 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 2.918 4.6501 2.008 3.8001 7.3161 4.6501 6.41 3.7841 6.41 5.5161 5.5161 7.3161 8.1802 4.6501 3.7841 4.6501 9.0482 3.7841 3.7841 9.9122 2.918 4.6501 2.918 3.7841 4.6501 2 2.9021 6.8037 6.0054 7.5252 7.927 8.5769 7.7798 6.4029 4.8621 5.2607 3.572 3.1735 8.6515 9.4485 3.2471 10.2243 10.448 9.6002 2.3811 5.187 5.187 1.39 1.7864 2.5048 3.303 1.5346 4.5346 -2.9722 -4.0069 3.0554 1.5346 1.5 3.0346 3.5693 2.0346 3.0346 2.0138 3.5588 0.5346 0.0346 3.5346 3.0621 2.0346 -0.9654 3.5655 -1.4654 -1.4654 -2.4654 -2.9654 -2.4654 -4.0138 -4.5346 4.0483 4.0391 1.4301 2.1199 4.0353 4.0322 0.88 -0.048 0.6423 0.6172 -0.073 2.5856 2.5887 3.3446 3.0297 3.8775 4.1012 -1.1554 -1.1554 -2.7754 -3.903 -4.5959 -5.0106 -5.0075 8 8 8 8 8 8 8 8 8 8 8 8 6 6 8 8 10 11 19 19 21 22 23 24 10 18 16 18 11 16 21 22 23 25 24 25 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 626 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB000400000000000000000000000000000000000344081000000000000B10000001E04100000000C04E19806330683C004008C02215250008208002020090888810E88C88D262A84F11B863822ACC1138AA84790D0B20E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6-propyl-2-thioxo-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5<I>H</I>-pyrimido[4,5-d]pyrimidin-4-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6-propyl-2-thioxo-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H24N4O3S/c1-2-6-22-11-14-17(20-12-22)23(19(27)21-18(14)24)7-5-13-3-4-15-16(10-13)26-9-8-25-15/h3-4,10,20H,2,5-9,11-12H2,1H3,(H,21,24,27) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YBGVAWXBMYOXEP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 388.15691181 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H24N4O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 388.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCN1CC2=C(NC1)N(C(=S)NC2=O)CCC3=CC4=C(C=C3)OCCO4 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCN1CC2=C(NC1)N(C(=S)NC2=O)CCC3=CC4=C(C=C3)OCCO4 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 98.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 388.15691181 27 0 0 0 0 0 0 0 1 -1