44246386 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 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 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 16 16 16 17 17 17 19 19 19 20 20 21 21 22 22 23 24 24 26 26 26 27 27 27 18 15 23 26 25 27 9 10 11 11 13 33 13 14 18 15 18 44 12 28 29 16 17 30 31 32 13 15 19 34 35 36 37 38 39 40 41 20 42 43 21 22 23 45 24 46 25 25 47 48 49 50 51 52 53 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 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 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 5.4641 5.4641 9.8622 8.9904 4.5981 4.5981 4.5981 3.732 5.4641 3.732 5.4641 4.5981 2 5.4641 7.6177 6.8195 8.9966 8.3392 8.741 7.2169 5.6762 6.0747 9.5542 10.4003 10.1701 9.6104 8.988 8.3704 4.386 3.9875 4.0611 3.1951 6.001 6.001 2.31 1.4631 1.69 5.1541 6.001 5.7741 1.4879 4.4879 -3.0121 -4.0121 3.0087 1.4533 1.4879 2.9879 3.5226 3.5121 1.9671 2.9879 1.9879 0.4879 3.4879 3.0154 4.5121 1.9879 -0.0121 -1.0121 -1.5121 -1.5121 -2.5121 -2.5121 -3.0121 -2.5121 -4.5121 4.0016 3.9924 2.8921 1.3834 2.0732 0.8333 -0.0947 0.5956 2.4773 2.7075 3.5536 4.5145 5.1321 4.5097 0.5705 -0.1197 3.2979 -1.2021 -1.2021 -2.8221 -1.9751 -2.2021 -3.049 -5.049 -4.8221 -3.9751 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 12 12 20 20 21 22 23 24 13 18 15 18 13 15 21 22 23 24 25 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 610 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB000400000000000000000000000000000000000304080000000000000B10000001E04100000000C2CC19806330683C004008C02215250008208002020090888810E88C88D262A84F11B8430222CC1138AA84790D0B20E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-isopropyl-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-propan-2-yl-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-propan-2-yl-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-propan-2-yl-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-propan-2-yl-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-isopropyl-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/C19H26N4O3S/c1-12(2)22-10-14-17(20-11-22)23(19(27)21-18(14)24)8-7-13-5-6-15(25-3)16(9-13)26-4/h5-6,9,12,20H,7-8,10-11H2,1-4H3,(H,21,24,27) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RPFKIFDEHDLJIO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 390.17256188 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H26N4O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 390.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)N1CC2=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)N1CC2=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 2021.05.07 390.17256188 27 0 0 0 0 0 0 0 1 -1