40920453 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 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 5 1 1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 13 14 14 14 17 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 26 26 26 27 27 27 16 15 23 26 25 27 9 10 13 28 10 12 35 12 14 16 15 16 40 11 29 30 31 32 12 15 18 33 34 17 36 37 19 38 39 20 41 21 22 42 43 23 44 24 45 25 25 46 47 48 49 50 51 52 2 2 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 2 1 2 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 3.732 5.4641 2.866 4.5981 8.1301 7.2241 5.4641 4.5981 7.2241 8.1301 6.3301 6.3301 9.1301 5.4641 5.4641 4.5981 4.5981 9.6268 4.5981 10.6268 3.732 5.4641 3.732 5.4641 4.5981 2 5.4641 8.4381 7.6177 6.8195 8.3392 8.741 9.0248 9.7136 7.2169 5.6762 6.0747 4.386 3.9875 4.0611 9.3147 10.9388 10.9347 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 1.9792 3 2 3.0247 0.5 3.5 2 0 3.8926 -1 3.8965 -1.5 -1.5 -2.5 -2.5 -3 -2.5 -4.5 3.5589 4.0137 4.0044 1.3955 2.0853 2.4137 2.8149 0.8454 -0.0826 0.6077 0.5826 -0.1077 3.31 4.4284 3.3607 4.4346 -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 11 11 19 19 21 22 23 24 12 16 15 16 12 15 21 22 23 24 25 25 1 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 624 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 00000371E07BB000400000000000000000000000000000000000304080000000000000B10000001E04100000000C04C19806330683C004008C02215250008208002020090888810E88C88D262A84F11B8430222CD1138AA84790D0B20E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6-allyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-thioxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 6-allyl-1-homoveratryl-2-thioxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H24N4O3S/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/h4-6,10,20H,1,7-9,11-12H2,2-3H3,(H,21,24,27)/p+1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AZQRVALXIPUIRL-UHFFFAOYSA-O 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 2021.05.07 389.16473685 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H25N4O3S+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 389.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C(C=C1)CCN2C3=C(C[NH+](CN3)CC=C)C(=O)NC2=S)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C(C=C1)CCN2C3=C(C[NH+](CN3)CC=C)C(=O)NC2=S)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 99.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 389.16473685 27 0 0 0 0 0 0 0 1 -1