16745556 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 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 11 11 11 12 12 12 13 13 13 15 15 16 16 17 17 17 18 18 19 19 20 21 21 21 10 14 21 14 6 10 12 8 10 11 7 9 22 8 14 13 15 16 17 23 24 25 26 27 28 29 30 18 31 19 32 33 34 35 20 36 20 37 38 39 40 41 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 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 6 4 9 7 22 2 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 7.1962 3.732 2.866 5.4641 6.3301 4.5981 4.5981 5.4641 3.732 6.3301 7.1962 5.4641 5.4641 3.732 3.732 2.866 8.0622 2.866 2 2 2.866 4.5981 7.5947 6.7976 4.8441 5.4641 6.0841 6.0841 5.4641 4.8441 4.269 2.866 7.7522 8.5991 8.3722 2.866 1.4631 1.4631 3.176 2.3291 2.556 -1 2 0.5 -1 0.5 -0.5 0.5 1 -1 -0.5 1 -2 2 1 -2 -0.5 0.5 -2.5 -1 -2 2.5 -1.12 1.475 1.475 -2 -2.62 -2 2 2.62 2 -2.31 0.12 -0.0369 0.19 1.0369 -3.12 -0.69 -2.31 3.0369 2.81 1.9631 5 8 8 8 8 8 8 6 9 9 15 16 18 19 9 15 16 18 19 20 20 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 452 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000000000000000000000000000000000000000304000000000000000010000001E00000000000C28C19806330883000400880224D258008200002000000888010804C888243A80B1118430086E860288A94798C8A08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (4S)-1-ethyl-3,6-dimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-1-ethyl-3,6-dimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (4<I>S</I>)-1-ethyl-3,6-dimethyl-2-oxo-4-phenyl-4<I>H</I>-pyrimidine-5-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (4S)-1-ethyl-3,6-dimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (4S)-1-ethyl-3,6-dimethyl-2-oxidanylidene-4-phenyl-4H-pyrimidine-5-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S)-1-ethyl-2-keto-3,6-dimethyl-4-phenyl-4H-pyrimidine-5-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H20N2O3/c1-5-18-11(2)13(15(19)21-4)14(17(3)16(18)20)12-9-7-6-8-10-12/h6-10,14H,5H2,1-4H3/t14-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ASDBNIZMIJSXBD-AWEZNQCLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.14739250 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H20N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C(=C(C(N(C1=O)C)C2=CC=CC=C2)C(=O)OC)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C(=C([C@@H](N(C1=O)C)C2=CC=CC=C2)C(=O)OC)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 49.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.14739250 21 1 1 0 0 0 0 0 1 -1