2907056 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 8 8 8 8 7 7 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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 15 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 20 17 22 14 17 7 14 24 10 14 27 8 9 23 11 12 10 17 18 13 25 16 26 15 19 16 28 29 30 31 32 33 34 21 35 36 37 38 39 40 41 42 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 5 8 9 23 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 2.866 5.4641 8.9282 4.5981 7.1962 8.0622 6.3301 5.4641 6.3301 7.1962 4.5981 5.4641 3.732 8.0622 3.732 4.5981 5.4641 7.1962 2.866 2.866 2 4.5981 5.7932 7.1962 4.5981 6.001 8.5991 4.5981 7.8162 7.1962 6.5762 3.176 2.3291 2.556 3.0781 3.4766 1.69 1.4631 2.31 4.9081 4.0611 4.2881 -1.75 2.75 -0.25 1.25 -0.25 1.25 0.25 -0.25 1.25 1.75 0.25 -1.25 -0.25 0.25 -1.25 -1.75 1.75 2.75 0.25 -2.75 -3.25 3.25 0.56 -0.87 0.87 -1.56 1.56 -2.37 2.75 3.37 2.75 0.7869 0.56 -0.2869 -3.3326 -2.6423 -2.7131 -3.56 -3.7869 3.7869 3.56 2.7131 3 8 8 8 8 8 8 7 8 8 11 12 13 15 8 11 12 13 16 15 16 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 475 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3800000000000000000000000000000000000000304000000000000000010000001E00100000000C2CE19806330E82C00400880224D258008208002020000888810E0CC88C263A84B11B863828EED61308A94798D8E38E20000200000800004000040000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 4-(4-ethoxy-3-methyl-phenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4-ethoxy-3-methylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 4-(4-ethoxy-3-methylphenyl)-6-methyl-2-oxo-3,4-dihydro-1<I>H</I>-pyrimidine-5-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 4-(4-ethoxy-3-methylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 4-(4-ethoxy-3-methyl-phenyl)-6-methyl-2-oxidanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(4-ethoxy-3-methyl-phenyl)-2-keto-6-methyl-3,4-dihydro-1H-pyrimidine-5-carboxylic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H20N2O4/c1-5-22-12-7-6-11(8-9(12)2)14-13(15(19)21-4)10(3)17-16(20)18-14/h6-8,14H,5H2,1-4H3,(H2,17,18,20) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UENZGXCKKIIDOR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.14230712 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H20N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.34 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC1=C(C=C(C=C1)C2C(=C(NC(=O)N2)C)C(=O)OC)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC1=C(C=C(C=C1)C2C(=C(NC(=O)N2)C)C(=O)OC)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 76.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.14230712 22 1 0 1 0 0 0 0 1 -1