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

C23H23BrF3N5O3S — CID 118102659

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

ethyl 4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 118102659) has the molecular formula C23H23BrF3N5O3S and a molecular weight of 586.43 g/mol. Its IUPAC name is ethyl 4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 118102659
• Molecular Formula: C23H23BrF3N5O3S
• Molecular Weight: 586.43 g/mol
• Exact Mass: 585.07
• IUPAC Name: ethyl 4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(methylcarbamoyl)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]2C(=O)NC)NC(c2nccs2)=NC1c1ccc(F)cc1Br
• InChI: InChI=1S/C23H23BrF3N5O3S/c1-3-35-22(34)17-15(10-32-11-23(26,27)9-16(32)20(33)28-2)30-19(21-29-6-7-36-21)31-18(17)13-5-4-12(25)8-14(13)24/h4-8,16,18H,3,9-11H2,1-2H3,(H,28,33)(H,30,31)/t16-,18?/m0/s1
• InChIKey: RKUXOSUUGJQKQI-ATNAJCNCSA-N
• XLogP: 3.41
• TPSA: 95.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.43
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 118102659) is ethyl 4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(methylcarbamoyl)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]2C(=O)NC)NC(c2nccs2)=NC1c1ccc(F)cc1Br.

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

The InChIKey is RKUXOSUUGJQKQI-ATNAJCNCSA-N. The full InChI is InChI=1S/C23H23BrF3N5O3S/c1-3-35-22(34)17-15(10-32-11-23(26,27)9-16(32)20(33)28-2)30-19(21-29-6-7-36-21)31-18(17)13-5-4-12(25)8-14(13)24/h4-8,16,18H,3,9-11H2,1-2H3,(H,28,33)(H,30,31)/t16-,18?/m0/s1.

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

ethyl 4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 586.43 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(2-bromo-4-fluorophenyl)-6-[[(2S)-4,4-difluoro-2-(methylcarbamoyl)pyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 118102659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).