methyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(4-oxopentan-2-yl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C25H26BrF3N4O3S — CID 155028639

About methyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(4-oxopentan-2-yl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

methyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(4-oxopentan-2-yl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 155028639) has the molecular formula C25H26BrF3N4O3S and a molecular weight of 599.47 g/mol. Its IUPAC name is methyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(4-oxopentan-2-yl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(4-oxopentan-2-yl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 155028639
• Molecular Formula: C25H26BrF3N4O3S
• Molecular Weight: 599.47 g/mol
• Exact Mass: 598.09
• IUPAC Name: methyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(4-oxopentan-2-yl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(CN2CC(F)(F)C[C@H]2C(C)CC(C)=O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
• InChI: InChI=1S/C25H26BrF3N4O3S/c1-13(8-14(2)34)19-10-25(28,29)12-33(19)11-18-20(24(35)36-3)21(16-5-4-15(27)9-17(16)26)32-22(31-18)23-30-6-7-37-23/h4-7,9,13,19,21H,8,10-12H2,1-3H3,(H,31,32)/t13?,19-,21-/m0/s1
• InChIKey: DNSKEHORDHGJPT-RPUWRUJISA-N
• XLogP: 4.89
• TPSA: 83.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.47
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(4-oxopentan-2-yl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(4-oxopentan-2-yl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 155028639) is methyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(4-oxopentan-2-yl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(4-oxopentan-2-yl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(4-oxopentan-2-yl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(CN2CC(F)(F)C[C@H]2C(C)CC(C)=O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.

What is the InChIKey of methyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(4-oxopentan-2-yl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is DNSKEHORDHGJPT-RPUWRUJISA-N. The full InChI is InChI=1S/C25H26BrF3N4O3S/c1-13(8-14(2)34)19-10-25(28,29)12-33(19)11-18-20(24(35)36-3)21(16-5-4-15(27)9-17(16)26)32-22(31-18)23-30-6-7-37-23/h4-7,9,13,19,21H,8,10-12H2,1-3H3,(H,31,32)/t13?,19-,21-/m0/s1.

What are the key properties of methyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(4-oxopentan-2-yl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

methyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(4-oxopentan-2-yl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 599.47 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(4-oxopentan-2-yl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 155028639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).