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

C22H21BrF2N4O4S — CID 164838943

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

2-[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-3-yl]acetic acid (PubChem CID 164838943) has the molecular formula C22H21BrF2N4O4S and a molecular weight of 555.40 g/mol. Its IUPAC name is 2-[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-3-yl]acetic acid
• PubChem CID: 164838943
• Molecular Formula: C22H21BrF2N4O4S
• Molecular Weight: 555.40 g/mol
• Exact Mass: 554.04
• IUPAC Name: 2-[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-3-yl]acetic acid
• SMILES: CCOC(=O)C1=C(CN2CC(F)(CC(=O)O)C2)NC(c2nccs2)=NC1c1ccc(F)cc1Br
• InChI: InChI=1S/C22H21BrF2N4O4S/c1-2-33-21(32)17-15(9-29-10-22(25,11-29)8-16(30)31)27-19(20-26-5-6-34-20)28-18(17)13-4-3-12(24)7-14(13)23/h3-7,18H,2,8-11H2,1H3,(H,27,28)(H,30,31)
• InChIKey: ROZLNFKEPYLPBX-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 104.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.40
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-3-yl]acetic acid (CID 164838943) is 2-[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-3-yl]acetic acid.

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

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

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

The InChIKey is ROZLNFKEPYLPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrF2N4O4S/c1-2-33-21(32)17-15(9-29-10-22(25,11-29)8-16(30)31)27-19(20-26-5-6-34-20)28-18(17)13-4-3-12(24)7-14(13)23/h3-7,18H,2,8-11H2,1H3,(H,27,28)(H,30,31).

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

2-[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-3-yl]acetic acid has a molecular weight of 555.40 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoroazetidin-3-yl]acetic acid is sourced from PubChem (CID 164838943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).