2-[[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]methoxy]acetic acid;2-[[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]methoxy]acetic acid;ethyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C67H67BrCl2F6N12O13S3 — CID 167557465

About 2-[[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]methoxy]acetic acid;2-[[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]methoxy]acetic acid;ethyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

2-[[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]methoxy]acetic acid;2-[[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]methoxy]acetic acid;ethyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 167557465) has the molecular formula C67H67BrCl2F6N12O13S3 and a molecular weight of 1609.34 g/mol. Its IUPAC name is 2-[[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]methoxy]acetic acid;2-[[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]methoxy]acetic acid;ethyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 2-[[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]methoxy]acetic acid;2-[[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]methoxy]acetic acid;ethyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 167557465
• Molecular Formula: C67H67BrCl2F6N12O13S3
• Molecular Weight: 1609.34 g/mol
• Exact Mass: 1606.26
• IUPAC Name: 2-[[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]methoxy]acetic acid;2-[[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]methoxy]acetic acid;ethyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CC(F)C2COCC(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.CCOC(=O)C1=C(CN2CC(F)C2COCC(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.CCOC(=O)C1=C(CN2CC(F)[C@H](O)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
• InChI: InChI=1S/C23H23BrF2N4O5S.C23H23ClF2N4O5S.C21H21ClF2N4O3S/c2*1-2-35-23(33)19-16(9-30-8-15(26)17(30)10-34-11-18(31)32)28-21(22-27-5-6-36-22)29-20(19)13-4-3-12(25)7-14(13)24;1-2-31-21(30)17-15(9-28-8-14(24)16(29)10-28)26-19(20-25-5-6-32-20)27-18(17)12-4-3-11(23)7-13(12)22/h2*3-7,15,17,20H,2,8-11H2,1H3,(H,28,29)(H,31,32);3-7,14,16,18,29H,2,8-10H2,1H3,(H,26,27)/t2*15?,17?,20-;14?,16-,18+/m001/s1
• InChIKey: DESMURTUELXNJA-JRVWZITRSA-N
• XLogP: 8.90
• TPSA: 313.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 26
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1609.34
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]methoxy]acetic acid;2-[[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]methoxy]acetic acid;ethyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of 2-[[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]methoxy]acetic acid;2-[[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]methoxy]acetic acid;ethyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 167557465) is 2-[[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]methoxy]acetic acid;2-[[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]methoxy]acetic acid;ethyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(4R)-3-fluoro-4-hydroxypyrrolidin-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-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]methoxy]acetic acid;2-[[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]methoxy]acetic acid;ethyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for 2-[[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]methoxy]acetic acid;2-[[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]methoxy]acetic acid;ethyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CC(F)C2COCC(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.CCOC(=O)C1=C(CN2CC(F)C2COCC(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.CCOC(=O)C1=C(CN2CC(F)[C@H](O)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl.

What is the InChIKey of 2-[[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]methoxy]acetic acid;2-[[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]methoxy]acetic acid;ethyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is DESMURTUELXNJA-JRVWZITRSA-N. The full InChI is InChI=1S/C23H23BrF2N4O5S.C23H23ClF2N4O5S.C21H21ClF2N4O3S/c2*1-2-35-23(33)19-16(9-30-8-15(26)17(30)10-34-11-18(31)32)28-21(22-27-5-6-36-22)29-20(19)13-4-3-12(25)7-14(13)24;1-2-31-21(30)17-15(9-28-8-14(24)16(29)10-28)26-19(20-25-5-6-32-20)27-18(17)12-4-3-11(23)7-13(12)22/h2*3-7,15,17,20H,2,8-11H2,1H3,(H,28,29)(H,31,32);3-7,14,16,18,29H,2,8-10H2,1H3,(H,26,27)/t2*15?,17?,20-;14?,16-,18+/m001/s1.

What are the key properties of 2-[[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]methoxy]acetic acid;2-[[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]methoxy]acetic acid;ethyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

2-[[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]methoxy]acetic acid;2-[[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]methoxy]acetic acid;ethyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 1609.34 g/mol, XLogP of 8.90, 26 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]methoxy]acetic acid;2-[[1-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-2-yl]methoxy]acetic acid;ethyl (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 167557465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).