44246396 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 52 53 54 55 56 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 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 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 10 10 11 11 12 12 14 14 14 15 15 15 17 17 17 18 18 18 20 20 20 21 21 22 22 23 23 24 25 25 27 27 27 28 28 28 19 16 24 27 26 28 9 10 11 11 13 36 13 15 19 16 19 47 12 29 30 14 31 32 33 34 13 16 17 18 35 20 37 38 39 40 41 42 43 44 21 45 46 22 23 24 48 25 49 26 26 50 51 52 53 54 55 56 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 3.732 5.4641 2.866 4.5981 8.1301 7.2241 5.4641 4.5981 7.2241 8.9942 8.1301 6.3301 6.3301 9.8622 5.4641 5.4641 10.7263 9.866 4.5981 4.5981 4.5981 3.732 5.4641 3.732 5.4641 4.5981 2 5.4641 7.6177 6.8195 9.3909 8.5939 8.3392 8.741 10.4003 7.2169 5.6762 6.0747 11.0383 11.262 10.4142 9.246 9.8684 10.486 4.386 3.9875 4.0611 3.1951 6.001 6.001 2.31 1.4631 1.69 5.1541 6.001 5.7741 1.5 4.5 -3 -4 3.0208 1.4653 1.5 3 3.5347 3.5242 1.9792 3 2 3.0275 0.5 3.5 3.5308 2.0275 2 0 -1 -1.5 -1.5 -2.5 -2.5 -3 -2.5 -4.5 4.0137 4.0044 4.0006 3.9976 1.3955 2.0853 2.7196 0.8454 -0.0826 0.6077 2.9951 3.8429 4.0666 2.0251 1.4075 2.0299 0.5826 -0.1077 3.31 -1.19 -1.19 -2.81 -1.9631 -2.19 -3.0369 -5.0369 -4.81 -3.9631 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 12 12 21 21 22 23 24 25 13 19 16 19 13 16 22 23 24 25 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 625 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB000400000000000000000000000000000000000304080000000000000B10000001E04100000000D04C19806330683C004008C02215250008208002020090888810E88C88D262A84F11B8430222CC1138AA84790D0B20E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-isobutyl-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-(3,4-dimethoxyphenyl)ethyl]-6-(2-methylpropyl)-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-(3,4-dimethoxyphenyl)ethyl]-6-(2-methylpropyl)-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-(3,4-dimethoxyphenyl)ethyl]-6-(2-methylpropyl)-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-(3,4-dimethoxyphenyl)ethyl]-6-(2-methylpropyl)-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-homoveratryl-6-isobutyl-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/C20H28N4O3S/c1-13(2)10-23-11-15-18(21-12-23)24(20(28)22-19(15)25)8-7-14-5-6-16(26-3)17(9-14)27-4/h5-6,9,13,21H,7-8,10-12H2,1-4H3,(H,22,25,28) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZQZRSGVEEBFWSZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.18821194 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H28N4O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CN1CC2=C(NC1)N(C(=S)NC2=O)CCC3=CC(=C(C=C3)OC)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CN1CC2=C(NC1)N(C(=S)NC2=O)CCC3=CC(=C(C=C3)OC)OC 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 2021.05.07 404.18821194 28 0 0 0 0 0 0 0 1 -1