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

C65H65Br2ClF8N12O9S3 — CID 162180943

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

ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-chlorophenyl)-6-[[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 162180943) has the molecular formula C65H65Br2ClF8N12O9S3 and a molecular weight of 1601.76 g/mol. Its IUPAC name is ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-chlorophenyl)-6-[[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2R)-4,4-difluoro-2-(hydroxymethyl)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-[[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-chlorophenyl)-6-[[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 162180943
• Molecular Formula: C65H65Br2ClF8N12O9S3
• Molecular Weight: 1601.76 g/mol
• Exact Mass: 1598.21
• IUPAC Name: ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-chlorophenyl)-6-[[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CC(F)(F)C[C@@H]2CO)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.CCOC(=O)C1=C(CN2CC(F)(F)C[C@H]2CO)NC(c2nccs2)=N[C@H]1c1ccccc1Cl.COC(=O)C1=C(CN2CC(F)(F)C[C@@H]2CO)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
• InChI: InChI=1S/C22H22BrF3N4O3S.C22H23ClF2N4O3S.C21H20BrF3N4O3S/c1-2-33-21(32)17-16(9-30-11-22(25,26)8-13(30)10-31)28-19(20-27-5-6-34-20)29-18(17)14-4-3-12(24)7-15(14)23;1-2-32-21(31)17-16(10-29-12-22(24,25)9-13(29)11-30)27-19(20-26-7-8-33-20)28-18(17)14-5-3-4-6-15(14)23;1-32-20(31)16-15(8-29-10-21(24,25)7-12(29)9-30)27-18(19-26-4-5-33-19)28-17(16)13-3-2-11(23)6-14(13)22/h3-7,13,18,31H,2,8-11H2,1H3,(H,28,29);3-8,13,18,30H,2,9-12H2,1H3,(H,27,28);2-6,12,17,30H,7-10H2,1H3,(H,27,28)/t13-,18+;13-,18-;12-,17+/m101/s1
• InChIKey: ZOZWHMFVIGZXNI-JPPMHWJISA-N
• XLogP: 10.33
• TPSA: 261.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1601.76
LogP ≤ 5	10.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-chlorophenyl)-6-[[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2R)-4,4-difluoro-2-(hydroxymethyl)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-[[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-chlorophenyl)-6-[[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 162180943) is ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-chlorophenyl)-6-[[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2R)-4,4-difluoro-2-(hydroxymethyl)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-[[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-chlorophenyl)-6-[[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2R)-4,4-difluoro-2-(hydroxymethyl)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-[[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-chlorophenyl)-6-[[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CC(F)(F)C[C@@H]2CO)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.CCOC(=O)C1=C(CN2CC(F)(F)C[C@H]2CO)NC(c2nccs2)=N[C@H]1c1ccccc1Cl.COC(=O)C1=C(CN2CC(F)(F)C[C@@H]2CO)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.

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

The InChIKey is ZOZWHMFVIGZXNI-JPPMHWJISA-N. The full InChI is InChI=1S/C22H22BrF3N4O3S.C22H23ClF2N4O3S.C21H20BrF3N4O3S/c1-2-33-21(32)17-16(9-30-11-22(25,26)8-13(30)10-31)28-19(20-27-5-6-34-20)29-18(17)14-4-3-12(24)7-15(14)23;1-2-32-21(31)17-16(10-29-12-22(24,25)9-13(29)11-30)27-19(20-26-7-8-33-20)28-18(17)14-5-3-4-6-15(14)23;1-32-20(31)16-15(8-29-10-21(24,25)7-12(29)9-30)27-18(19-26-4-5-33-19)28-17(16)13-3-2-11(23)6-14(13)22/h3-7,13,18,31H,2,8-11H2,1H3,(H,28,29);3-8,13,18,30H,2,9-12H2,1H3,(H,27,28);2-6,12,17,30H,7-10H2,1H3,(H,27,28)/t13-,18+;13-,18-;12-,17+/m101/s1.

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

ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-chlorophenyl)-6-[[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 1601.76 g/mol, XLogP of 10.33, 20 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;ethyl (4R)-4-(2-chlorophenyl)-6-[[(2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate;methyl (4R)-4-(2-bromo-4-fluorophenyl)-6-[[(2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 162180943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).