ethyl 4-(2-chloro-4-fluorophenyl)-6-[(2R,4S)-2-ethyl-1-methylsulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 4-(2-chloro-4-fluorophenyl)-6-[(2S,4S)-2-(hydroxymethyl)-1-methylsulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C47H54Cl2F2N8O9S4 — CID 162242110

About ethyl 4-(2-chloro-4-fluorophenyl)-6-[(2R,4S)-2-ethyl-1-methylsulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 4-(2-chloro-4-fluorophenyl)-6-[(2S,4S)-2-(hydroxymethyl)-1-methylsulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

ethyl 4-(2-chloro-4-fluorophenyl)-6-[(2R,4S)-2-ethyl-1-methylsulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 4-(2-chloro-4-fluorophenyl)-6-[(2S,4S)-2-(hydroxymethyl)-1-methylsulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 162242110) has the molecular formula C47H54Cl2F2N8O9S4 and a molecular weight of 1112.17 g/mol. Its IUPAC name is ethyl 4-(2-chloro-4-fluorophenyl)-6-[(2R,4S)-2-ethyl-1-methylsulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 4-(2-chloro-4-fluorophenyl)-6-[(2S,4S)-2-(hydroxymethyl)-1-methylsulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(2-chloro-4-fluorophenyl)-6-[(2R,4S)-2-ethyl-1-methylsulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 4-(2-chloro-4-fluorophenyl)-6-[(2S,4S)-2-(hydroxymethyl)-1-methylsulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 162242110
• Molecular Formula: C47H54Cl2F2N8O9S4
• Molecular Weight: 1112.17 g/mol
• Exact Mass: 1110.22
• IUPAC Name: ethyl 4-(2-chloro-4-fluorophenyl)-6-[(2R,4S)-2-ethyl-1-methylsulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 4-(2-chloro-4-fluorophenyl)-6-[(2S,4S)-2-(hydroxymethyl)-1-methylsulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C([C@H]2CCN(S(C)(=O)=O)[C@H](CC)C2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl.CCOC(=O)C1=C([C@H]2CCN(S(C)(=O)=O)[C@H](CO)C2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl
• InChI: InChI=1S/C24H28ClFN4O4S2.C23H26ClFN4O5S2/c1-4-16-12-14(8-10-30(16)36(3,32)33)20-19(24(31)34-5-2)21(17-7-6-15(26)13-18(17)25)29-22(28-20)23-27-9-11-35-23;1-3-34-23(31)18-19(13-6-8-29(36(2,32)33)15(10-13)12-30)27-21(22-26-7-9-35-22)28-20(18)16-5-4-14(25)11-17(16)24/h6-7,9,11,13-14,16,21H,4-5,8,10,12H2,1-3H3,(H,28,29);4-5,7,9,11,13,15,20,30H,3,6,8,10,12H2,1-2H3,(H,27,28)/t14-,16+,21?;13-,15-,20?/m00/s1
• InChIKey: ZWVNQQAMGRRTIU-YSIBXLJZSA-N
• XLogP: 7.17
• TPSA: 222.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1112.17
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloro-4-fluorophenyl)-6-[(2R,4S)-2-ethyl-1-methylsulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 4-(2-chloro-4-fluorophenyl)-6-[(2S,4S)-2-(hydroxymethyl)-1-methylsulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-(2-chloro-4-fluorophenyl)-6-[(2R,4S)-2-ethyl-1-methylsulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 4-(2-chloro-4-fluorophenyl)-6-[(2S,4S)-2-(hydroxymethyl)-1-methylsulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 162242110) is ethyl 4-(2-chloro-4-fluorophenyl)-6-[(2R,4S)-2-ethyl-1-methylsulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 4-(2-chloro-4-fluorophenyl)-6-[(2S,4S)-2-(hydroxymethyl)-1-methylsulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-(2-chloro-4-fluorophenyl)-6-[(2R,4S)-2-ethyl-1-methylsulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 4-(2-chloro-4-fluorophenyl)-6-[(2S,4S)-2-(hydroxymethyl)-1-methylsulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-(2-chloro-4-fluorophenyl)-6-[(2R,4S)-2-ethyl-1-methylsulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 4-(2-chloro-4-fluorophenyl)-6-[(2S,4S)-2-(hydroxymethyl)-1-methylsulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C([C@H]2CCN(S(C)(=O)=O)[C@H](CC)C2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl.CCOC(=O)C1=C([C@H]2CCN(S(C)(=O)=O)[C@H](CO)C2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl.

What is the InChIKey of ethyl 4-(2-chloro-4-fluorophenyl)-6-[(2R,4S)-2-ethyl-1-methylsulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 4-(2-chloro-4-fluorophenyl)-6-[(2S,4S)-2-(hydroxymethyl)-1-methylsulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is ZWVNQQAMGRRTIU-YSIBXLJZSA-N. The full InChI is InChI=1S/C24H28ClFN4O4S2.C23H26ClFN4O5S2/c1-4-16-12-14(8-10-30(16)36(3,32)33)20-19(24(31)34-5-2)21(17-7-6-15(26)13-18(17)25)29-22(28-20)23-27-9-11-35-23;1-3-34-23(31)18-19(13-6-8-29(36(2,32)33)15(10-13)12-30)27-21(22-26-7-9-35-22)28-20(18)16-5-4-14(25)11-17(16)24/h6-7,9,11,13-14,16,21H,4-5,8,10,12H2,1-3H3,(H,28,29);4-5,7,9,11,13,15,20,30H,3,6,8,10,12H2,1-2H3,(H,27,28)/t14-,16+,21?;13-,15-,20?/m00/s1.

What are the key properties of ethyl 4-(2-chloro-4-fluorophenyl)-6-[(2R,4S)-2-ethyl-1-methylsulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 4-(2-chloro-4-fluorophenyl)-6-[(2S,4S)-2-(hydroxymethyl)-1-methylsulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

ethyl 4-(2-chloro-4-fluorophenyl)-6-[(2R,4S)-2-ethyl-1-methylsulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 4-(2-chloro-4-fluorophenyl)-6-[(2S,4S)-2-(hydroxymethyl)-1-methylsulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 1112.17 g/mol, XLogP of 7.17, 14 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(2-chloro-4-fluorophenyl)-6-[(2R,4S)-2-ethyl-1-methylsulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl 4-(2-chloro-4-fluorophenyl)-6-[(2S,4S)-2-(hydroxymethyl)-1-methylsulfonylpiperidin-4-yl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 162242110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).