1512045 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 11 12 12 13 13 13 14 14 14 16 16 16 17 17 17 19 19 20 20 20 21 21 22 22 23 24 24 26 26 26 27 27 27 18 15 23 26 25 27 9 12 13 10 14 18 10 12 34 15 18 41 11 28 29 11 15 30 31 16 32 33 17 35 36 20 37 38 19 39 40 21 22 42 43 44 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 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 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 5.4641 7.2241 4.5981 7.2241 6.3301 6.3301 8.1301 8.9942 5.4641 5.4641 9.8622 4.5981 4.5981 4.5981 10.7263 3.732 5.4641 3.732 5.4641 4.5981 2 5.4641 7.6177 6.8195 8.3392 8.741 9.3909 8.5939 7.2169 5.6762 6.0747 9.4655 10.2625 4.386 3.9875 4.0611 11.0383 11.262 10.4142 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 1.5 1.4653 3 3.5347 2 3 1.9792 3.5242 0.5 3.5 3.0275 0 2 -1 3.5308 -1.5 -1.5 -2.5 -2.5 -3 -2.5 -4.5 4.0137 4.0044 1.3955 2.0853 4.0006 3.9976 0.8454 -0.0826 0.6077 2.551 2.5541 0.5826 -0.1077 3.31 2.9951 3.8429 4.0666 -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 6 6 8 8 10 11 19 19 21 22 23 24 10 18 15 18 11 15 21 22 23 24 25 25 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 598 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 00000371E07BB000400000000000000000000000000000000000304080000000000000B10000001E04100000000C04C19806330683C004008C02215250008208002020090888810E88C88D262A84F11B8430222CC1138AA84790D0B20E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)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-(3,4-dimethoxyphenyl)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-homoveratryl-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/C19H26N4O3S/c1-4-8-22-11-14-17(20-12-22)23(19(27)21-18(14)24)9-7-13-5-6-15(25-2)16(10-13)26-3/h5-6,10,20H,4,7-9,11-12H2,1-3H3,(H,21,24,27) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DNWDRRNPHSEMMW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.5 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 CCCN1CC2=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 CCCN1CC2=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