28596146 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 57 58 59 60 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 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 16 16 16 19 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 29 31 31 31 32 32 32 18 17 28 31 30 32 9 10 11 11 13 38 13 14 18 17 18 46 12 33 34 15 16 35 36 37 13 17 19 39 40 20 21 41 42 43 22 44 45 23 47 24 48 25 26 27 49 27 50 28 51 29 52 53 30 30 54 55 56 57 58 59 60 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 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 10 5 15 16 35 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 57 58 59 60 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 9.8622 8.9904 5.4641 4.5981 4.5981 10.7263 9.866 4.5981 11.5942 10.734 3.732 5.4641 11.5981 3.732 5.4641 4.5981 2 5.4641 7.6177 6.8195 8.4561 8.3392 8.741 7.2169 5.6762 6.0747 9.6104 8.988 8.3704 4.386 3.9875 4.0611 10.7239 9.3303 12.1299 10.7364 3.1951 6.001 12.1362 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 3.0154 4.5121 3.4879 1.9879 -0.0121 3.5188 2.0154 -1.0121 3.0221 1.5188 -1.5121 -1.5121 2.0221 -2.5121 -2.5121 -3.0121 -2.5121 -4.5121 4.0016 3.9924 3.82 1.3834 2.0732 0.8333 -0.0947 0.5956 4.5145 5.1321 4.5097 0.5705 -0.1197 3.2979 4.1388 1.7034 3.3342 0.8988 -1.2021 -1.2021 1.7142 -2.8221 -1.9751 -2.2021 -3.049 -5.049 -4.8221 -3.9751 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 10 12 12 15 15 20 21 22 22 23 24 25 26 28 29 13 18 17 18 16 13 17 20 21 23 24 25 26 27 27 28 29 30 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 724 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB000400000000000000000000000000000000000306081000000000000B14000001E04100000000C2CC19806330683C004008C02215250008208002020090888810E8CC88D262A84F11B84302A6CC1138AA84790D0B20E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[(1R)-1-phenylethyl]-2-thioxo-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[(1R)-1-phenylethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[(1<I>R</I>)-1-phenylethyl]-2-sulfanylidene-7,8-dihydro-5<I>H</I>-pyrimido[4,5-d]pyrimidin-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[(1R)-1-phenylethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-[(1R)-1-phenylethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-homoveratryl-6-[(1R)-1-phenylethyl]-2-thioxo-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H28N4O3S/c1-16(18-7-5-4-6-8-18)27-14-19-22(25-15-27)28(24(32)26-23(19)29)12-11-17-9-10-20(30-2)21(13-17)31-3/h4-10,13,16,25H,11-12,14-15H2,1-3H3,(H,26,29,32)/t16-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YNVRPQBSFZWGHF-MRXNPFEDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.18821194 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H28N4O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=CC=C1)N2CC3=C(NC2)N(C(=S)NC3=O)CCC4=CC(=C(C=C4)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H](C1=CC=CC=C1)N2CC3=C(NC2)N(C(=S)NC3=O)CCC4=CC(=C(C=C4)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 98.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.18821194 32 1 1 0 0 0 0 0 1 -1