3-[(2R,3R)-4-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-propan-2-ylmorpholin-3-yl]-2-methylpropanoic acid

C28H34BrFN4O5S — CID 118409482

About 3-[(2R,3R)-4-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-propan-2-ylmorpholin-3-yl]-2-methylpropanoic acid

3-[(2R,3R)-4-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-propan-2-ylmorpholin-3-yl]-2-methylpropanoic acid (PubChem CID 118409482) has the molecular formula C28H34BrFN4O5S and a molecular weight of 637.57 g/mol. Its IUPAC name is 3-[(2R,3R)-4-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-propan-2-ylmorpholin-3-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-[(2R,3R)-4-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-propan-2-ylmorpholin-3-yl]-2-methylpropanoic acid
• PubChem CID: 118409482
• Molecular Formula: C28H34BrFN4O5S
• Molecular Weight: 637.57 g/mol
• Exact Mass: 636.14
• IUPAC Name: 3-[(2R,3R)-4-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-propan-2-ylmorpholin-3-yl]-2-methylpropanoic acid
• SMILES: CCOC(=O)C1=C(CN2CCO[C@H](C(C)C)[C@H]2CC(C)C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
• InChI: InChI=1S/C28H34BrFN4O5S/c1-5-38-28(37)22-20(14-34-9-10-39-24(15(2)3)21(34)12-16(4)27(35)36)32-25(26-31-8-11-40-26)33-23(22)18-7-6-17(30)13-19(18)29/h6-8,11,13,15-16,21,23-24H,5,9-10,12,14H2,1-4H3,(H,32,33)(H,35,36)/t16?,21-,23+,24-/m1/s1
• InChIKey: MBWHDRSUUWVNPV-FGKVNXAVSA-N
• XLogP: 4.79
• TPSA: 113.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.57
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[(2R,3R)-4-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-propan-2-ylmorpholin-3-yl]-2-methylpropanoic acid (CID 118409482) is 3-[(2R,3R)-4-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-propan-2-ylmorpholin-3-yl]-2-methylpropanoic acid.

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

The canonical SMILES for 3-[(2R,3R)-4-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-propan-2-ylmorpholin-3-yl]-2-methylpropanoic acid is CCOC(=O)C1=C(CN2CCO[C@H](C(C)C)[C@H]2CC(C)C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.

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

The InChIKey is MBWHDRSUUWVNPV-FGKVNXAVSA-N. The full InChI is InChI=1S/C28H34BrFN4O5S/c1-5-38-28(37)22-20(14-34-9-10-39-24(15(2)3)21(34)12-16(4)27(35)36)32-25(26-31-8-11-40-26)33-23(22)18-7-6-17(30)13-19(18)29/h6-8,11,13,15-16,21,23-24H,5,9-10,12,14H2,1-4H3,(H,32,33)(H,35,36)/t16?,21-,23+,24-/m1/s1.

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

3-[(2R,3R)-4-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-propan-2-ylmorpholin-3-yl]-2-methylpropanoic acid has a molecular weight of 637.57 g/mol, XLogP of 4.79, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,3R)-4-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-2-propan-2-ylmorpholin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 118409482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).