ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[3-fluoro-3-methyl-4-(2-oxoethoxy)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C24H25BrF2N4O4S — CID 142350631

About ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[3-fluoro-3-methyl-4-(2-oxoethoxy)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[3-fluoro-3-methyl-4-(2-oxoethoxy)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 142350631) has the molecular formula C24H25BrF2N4O4S and a molecular weight of 583.46 g/mol. Its IUPAC name is ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[3-fluoro-3-methyl-4-(2-oxoethoxy)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[3-fluoro-3-methyl-4-(2-oxoethoxy)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 142350631
• Molecular Formula: C24H25BrF2N4O4S
• Molecular Weight: 583.46 g/mol
• Exact Mass: 582.07
• IUPAC Name: ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[3-fluoro-3-methyl-4-(2-oxoethoxy)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CC(OCC=O)C(C)(F)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
• InChI: InChI=1S/C24H25BrF2N4O4S/c1-3-34-23(33)19-17(11-31-12-18(35-8-7-32)24(2,27)13-31)29-21(22-28-6-9-36-22)30-20(19)15-5-4-14(26)10-16(15)25/h4-7,9-10,18,20H,3,8,11-13H2,1-2H3,(H,29,30)/t18?,20-,24?/m0/s1
• InChIKey: ANHOTPRFFWNHNW-WLBKGHODSA-N
• XLogP: 3.58
• TPSA: 93.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.46
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[3-fluoro-3-methyl-4-(2-oxoethoxy)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 142350631) is ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[3-fluoro-3-methyl-4-(2-oxoethoxy)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[3-fluoro-3-methyl-4-(2-oxoethoxy)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CC(OCC=O)C(C)(F)C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.

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

The InChIKey is ANHOTPRFFWNHNW-WLBKGHODSA-N. The full InChI is InChI=1S/C24H25BrF2N4O4S/c1-3-34-23(33)19-17(11-31-12-18(35-8-7-32)24(2,27)13-31)29-21(22-28-6-9-36-22)30-20(19)15-5-4-14(26)10-16(15)25/h4-7,9-10,18,20H,3,8,11-13H2,1-2H3,(H,29,30)/t18?,20-,24?/m0/s1.

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

ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[3-fluoro-3-methyl-4-(2-oxoethoxy)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 583.46 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[3-fluoro-3-methyl-4-(2-oxoethoxy)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 142350631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).