methyl 4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-carbamoyl-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C21H19BrF3N5O3S — CID 118102779

About methyl 4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-carbamoyl-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

methyl 4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-carbamoyl-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 118102779) has the molecular formula C21H19BrF3N5O3S and a molecular weight of 558.38 g/mol. Its IUPAC name is methyl 4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-carbamoyl-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-carbamoyl-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 118102779
• Molecular Formula: C21H19BrF3N5O3S
• Molecular Weight: 558.38 g/mol
• Exact Mass: 557.03
• IUPAC Name: methyl 4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-carbamoyl-4,4-difluoropyrrolidin-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(N)=O)NC(c2nccs2)=NC1c1ccc(F)cc1Br
• InChI: InChI=1S/C21H19BrF3N5O3S/c1-33-20(32)15-13(8-30-9-21(24,25)7-14(30)17(26)31)28-18(19-27-4-5-34-19)29-16(15)11-3-2-10(23)6-12(11)22/h2-6,14,16H,7-9H2,1H3,(H2,26,31)(H,28,29)/t14-,16?/m0/s1
• InChIKey: SFUHGVYLNLVUAM-LBAUFKAWSA-N
• XLogP: 2.76
• TPSA: 109.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.38
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-carbamoyl-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 118102779) is methyl 4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-carbamoyl-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

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

The canonical SMILES for methyl 4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-carbamoyl-4,4-difluoropyrrolidin-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(N)=O)NC(c2nccs2)=NC1c1ccc(F)cc1Br.

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

The InChIKey is SFUHGVYLNLVUAM-LBAUFKAWSA-N. The full InChI is InChI=1S/C21H19BrF3N5O3S/c1-33-20(32)15-13(8-30-9-21(24,25)7-14(30)17(26)31)28-18(19-27-4-5-34-19)29-16(15)11-3-2-10(23)6-12(11)22/h2-6,14,16H,7-9H2,1H3,(H2,26,31)(H,28,29)/t14-,16?/m0/s1.

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

methyl 4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-carbamoyl-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 558.38 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(2-bromo-4-fluorophenyl)-6-[[(2S)-2-carbamoyl-4,4-difluoropyrrolidin-1-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 118102779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).