3-[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-3-yl]propanoic acid

C23H23BrF2N4O4S — CID 164838933

About 3-[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-3-yl]propanoic acid

3-[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-3-yl]propanoic acid (PubChem CID 164838933) has the molecular formula C23H23BrF2N4O4S and a molecular weight of 569.43 g/mol. Its IUPAC name is 3-[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-3-yl]propanoic acid
• PubChem CID: 164838933
• Molecular Formula: C23H23BrF2N4O4S
• Molecular Weight: 569.43 g/mol
• Exact Mass: 568.06
• IUPAC Name: 3-[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-3-yl]propanoic acid
• SMILES: CCOC(=O)C1=C(CN2CC(F)(CCC(=O)O)C2)NC(c2nccs2)=NC1c1ccc(F)cc1Br
• InChI: InChI=1S/C23H23BrF2N4O4S/c1-2-34-22(33)18-16(10-30-11-23(26,12-30)6-5-17(31)32)28-20(21-27-7-8-35-21)29-19(18)14-4-3-13(25)9-15(14)24/h3-4,7-9,19H,2,5-6,10-12H2,1H3,(H,28,29)(H,31,32)
• InChIKey: PRQPROVJGMMKPO-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 104.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.43
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-3-yl]propanoic acid?

The IUPAC name of 3-[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-3-yl]propanoic acid (CID 164838933) is 3-[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-3-yl]propanoic acid?

The canonical SMILES for 3-[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-3-yl]propanoic acid is CCOC(=O)C1=C(CN2CC(F)(CCC(=O)O)C2)NC(c2nccs2)=NC1c1ccc(F)cc1Br.

What is the InChIKey of 3-[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-3-yl]propanoic acid?

The InChIKey is PRQPROVJGMMKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrF2N4O4S/c1-2-34-22(33)18-16(10-30-11-23(26,12-30)6-5-17(31)32)28-20(21-27-7-8-35-21)29-19(18)14-4-3-13(25)9-15(14)24/h3-4,7-9,19H,2,5-6,10-12H2,1H3,(H,28,29)(H,31,32).

What are the key properties of 3-[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-3-yl]propanoic acid?

3-[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-3-yl]propanoic acid has a molecular weight of 569.43 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-3-yl]propanoic acid is sourced from PubChem (CID 164838933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).