2-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidin-3-yl]oxyacetic acid;1-[[(4S)-4-(2-chloro-4-fluorophenyl)-5-[ethoxy(oxo)silyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidin-3-ol;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[(3-hydroxyazetidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C61H62BrCl2F3N12O11S3Si — CID 167690204

About 2-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidin-3-yl]oxyacetic acid;1-[[(4S)-4-(2-chloro-4-fluorophenyl)-5-[ethoxy(oxo)silyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidin-3-ol;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[(3-hydroxyazetidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

2-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidin-3-yl]oxyacetic acid;1-[[(4S)-4-(2-chloro-4-fluorophenyl)-5-[ethoxy(oxo)silyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidin-3-ol;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[(3-hydroxyazetidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 167690204) has the molecular formula C61H62BrCl2F3N12O11S3Si and a molecular weight of 1471.33 g/mol. Its IUPAC name is 2-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidin-3-yl]oxyacetic acid;1-[[(4S)-4-(2-chloro-4-fluorophenyl)-5-[ethoxy(oxo)silyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidin-3-ol;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[(3-hydroxyazetidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 2-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidin-3-yl]oxyacetic acid;1-[[(4S)-4-(2-chloro-4-fluorophenyl)-5-[ethoxy(oxo)silyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidin-3-ol;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[(3-hydroxyazetidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 167690204
• Molecular Formula: C61H62BrCl2F3N12O11S3Si
• Molecular Weight: 1471.33 g/mol
• Exact Mass: 1468.21
• IUPAC Name: 2-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidin-3-yl]oxyacetic acid;1-[[(4S)-4-(2-chloro-4-fluorophenyl)-5-[ethoxy(oxo)silyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidin-3-ol;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[(3-hydroxyazetidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CC(O)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.CCOC(=O)C1=C(CN2CC(OCC(=O)O)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.CCO[Si](=O)C1=C(CN2CC(O)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
• InChI: InChI=1S/C22H22ClFN4O5S.C20H20BrFN4O3S.C19H20ClFN4O3SSi/c1-2-32-22(31)18-16(10-28-8-13(9-28)33-11-17(29)30)26-20(21-25-5-6-34-21)27-19(18)14-4-3-12(24)7-15(14)23;1-2-29-20(28)16-15(10-26-8-12(27)9-26)24-18(19-23-5-6-30-19)25-17(16)13-4-3-11(22)7-14(13)21;1-2-28-30(27)17-15(10-25-8-12(26)9-25)23-18(19-22-5-6-29-19)24-16(17)13-4-3-11(21)7-14(13)20/h3-7,13,19H,2,8-11H2,1H3,(H,26,27)(H,29,30);3-7,12,17,27H,2,8-10H2,1H3,(H,24,25);3-7,12,16,26H,2,8-10H2,1H3,(H,23,24)/t19-;17-;16-/m000/s1
• InChIKey: WUWLACFEKSEHDI-OZVMKGRLSA-N
• XLogP: 7.71
• TPSA: 287.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 22
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1471.33
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidin-3-yl]oxyacetic acid;1-[[(4S)-4-(2-chloro-4-fluorophenyl)-5-[ethoxy(oxo)silyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidin-3-ol;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[(3-hydroxyazetidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of 2-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidin-3-yl]oxyacetic acid;1-[[(4S)-4-(2-chloro-4-fluorophenyl)-5-[ethoxy(oxo)silyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidin-3-ol;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[(3-hydroxyazetidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 167690204) is 2-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidin-3-yl]oxyacetic acid;1-[[(4S)-4-(2-chloro-4-fluorophenyl)-5-[ethoxy(oxo)silyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidin-3-ol;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[(3-hydroxyazetidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for 2-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidin-3-yl]oxyacetic acid;1-[[(4S)-4-(2-chloro-4-fluorophenyl)-5-[ethoxy(oxo)silyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidin-3-ol;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[(3-hydroxyazetidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for 2-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidin-3-yl]oxyacetic acid;1-[[(4S)-4-(2-chloro-4-fluorophenyl)-5-[ethoxy(oxo)silyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidin-3-ol;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[(3-hydroxyazetidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CC(O)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.CCOC(=O)C1=C(CN2CC(OCC(=O)O)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.CCO[Si](=O)C1=C(CN2CC(O)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.

What is the InChIKey of 2-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidin-3-yl]oxyacetic acid;1-[[(4S)-4-(2-chloro-4-fluorophenyl)-5-[ethoxy(oxo)silyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidin-3-ol;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[(3-hydroxyazetidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is WUWLACFEKSEHDI-OZVMKGRLSA-N. The full InChI is InChI=1S/C22H22ClFN4O5S.C20H20BrFN4O3S.C19H20ClFN4O3SSi/c1-2-32-22(31)18-16(10-28-8-13(9-28)33-11-17(29)30)26-20(21-25-5-6-34-21)27-19(18)14-4-3-12(24)7-15(14)23;1-2-29-20(28)16-15(10-26-8-12(27)9-26)24-18(19-23-5-6-30-19)25-17(16)13-4-3-11(22)7-14(13)21;1-2-28-30(27)17-15(10-25-8-12(26)9-25)23-18(19-22-5-6-29-19)24-16(17)13-4-3-11(21)7-14(13)20/h3-7,13,19H,2,8-11H2,1H3,(H,26,27)(H,29,30);3-7,12,17,27H,2,8-10H2,1H3,(H,24,25);3-7,12,16,26H,2,8-10H2,1H3,(H,23,24)/t19-;17-;16-/m000/s1.

What are the key properties of 2-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidin-3-yl]oxyacetic acid;1-[[(4S)-4-(2-chloro-4-fluorophenyl)-5-[ethoxy(oxo)silyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidin-3-ol;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[(3-hydroxyazetidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

2-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidin-3-yl]oxyacetic acid;1-[[(4S)-4-(2-chloro-4-fluorophenyl)-5-[ethoxy(oxo)silyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidin-3-ol;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[(3-hydroxyazetidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 1471.33 g/mol, XLogP of 7.71, 22 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidin-3-yl]oxyacetic acid;1-[[(4S)-4-(2-chloro-4-fluorophenyl)-5-[ethoxy(oxo)silyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]azetidin-3-ol;ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[(3-hydroxyazetidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 167690204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).