56588728 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 17 16 8 8 8 7 7 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 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 12 14 14 14 16 16 17 17 18 18 19 19 20 20 22 22 23 23 24 24 25 25 27 27 27 28 28 28 26 13 15 27 15 21 28 10 12 13 8 13 30 9 11 29 10 15 14 17 18 16 31 32 33 34 35 22 23 19 36 20 37 21 38 21 39 24 40 25 41 26 42 26 43 44 45 46 47 48 49 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 8 7 9 11 29 3 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 2 7.1962 2.866 3.732 5.4641 5.4641 6.3301 5.4641 4.5981 4.5981 5.4641 5.4641 6.3301 3.732 3.732 4.5981 4.5981 6.3301 4.5981 6.3301 5.4641 4.5981 3.732 3.732 2.866 2.866 2 6.3301 6.001 6.8671 5.6762 6.0747 3.422 3.1951 4.042 4.0611 6.8671 4.0611 6.8671 5.135 3.732 3.732 2.3291 2.31 1.4631 1.69 6.6401 6.8671 6.0201 -4.75 -1.75 -0.25 1.25 4.25 -1.75 -0.25 0.25 -0.25 -1.25 1.25 -2.75 -1.25 -1.75 0.25 -3.25 1.75 1.75 2.75 2.75 3.25 -4.25 -2.75 -4.75 -3.25 -4.25 0.25 4.75 0.56 0.06 -3.3326 -2.6423 -1.2131 -2.06 -2.2869 1.44 1.44 3.06 3.06 -4.56 -2.13 -5.37 -2.94 0.7869 0.56 -0.2869 4.2131 5.06 5.2869 3 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 16 16 17 18 19 20 22 23 24 25 11 17 18 22 23 19 20 21 21 24 25 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 611 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 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 00000371E07B3000440000000000000000000000000000000000306080000000000000014000001E06100000000C2EC19826330E83C004008C0224D248008208002025090888810E0EC88C263A85B31B8430286EC01388A94798D8A38E24000000000000004800000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 3-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-2-thioxo-1,6-dihydropyrimidine-5-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 3-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 3-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 3-[(4-chlorophenyl)methyl]-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(4-chlorobenzyl)-6-(4-methoxyphenyl)-4-methyl-2-thioxo-1,6-dihydropyrimidine-5-carboxylic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H21ClN2O3S/c1-13-18(20(25)27-3)19(15-6-10-17(26-2)11-7-15)23-21(28)24(13)12-14-4-8-16(22)9-5-14/h4-11,19H,12H2,1-3H3,(H,23,28) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DWVNHKIEPWPGBH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.0961414 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H21ClN2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(NC(=S)N1CC2=CC=C(C=C2)Cl)C3=CC=C(C=C3)OC)C(=O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(NC(=S)N1CC2=CC=C(C=C2)Cl)C3=CC=C(C=C3)OC)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 82.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 416.0961414 28 1 0 1 0 0 0 0 1 -1