1-bromo-3-fluorobenzene;ethyl 6-[(3-fluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C21H23BrF2N4O3S — CID 142350432

About 1-bromo-3-fluorobenzene;ethyl 6-[(3-fluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

1-bromo-3-fluorobenzene;ethyl 6-[(3-fluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 142350432) has the molecular formula C21H23BrF2N4O3S and a molecular weight of 529.41 g/mol. Its IUPAC name is 1-bromo-3-fluorobenzene;ethyl 6-[(3-fluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 1-bromo-3-fluorobenzene;ethyl 6-[(3-fluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 142350432
• Molecular Formula: C21H23BrF2N4O3S
• Molecular Weight: 529.41 g/mol
• Exact Mass: 528.06
• IUPAC Name: 1-bromo-3-fluorobenzene;ethyl 6-[(3-fluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CC(O)C(F)C2)NC(c2nccs2)=NC1.Fc1cccc(Br)c1
• InChI: InChI=1S/C15H19FN4O3S.C6H4BrF/c1-2-23-15(22)9-5-18-13(14-17-3-4-24-14)19-11(9)7-20-6-10(16)12(21)8-20;7-5-2-1-3-6(8)4-5/h3-4,10,12,21H,2,5-8H2,1H3,(H,18,19);1-4H
• InChIKey: BKMVJHNBJBNWHN-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 87.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.41
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-fluorobenzene;ethyl 6-[(3-fluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of 1-bromo-3-fluorobenzene;ethyl 6-[(3-fluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 142350432) is 1-bromo-3-fluorobenzene;ethyl 6-[(3-fluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for 1-bromo-3-fluorobenzene;ethyl 6-[(3-fluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for 1-bromo-3-fluorobenzene;ethyl 6-[(3-fluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CC(O)C(F)C2)NC(c2nccs2)=NC1.Fc1cccc(Br)c1.

What is the InChIKey of 1-bromo-3-fluorobenzene;ethyl 6-[(3-fluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is BKMVJHNBJBNWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4O3S.C6H4BrF/c1-2-23-15(22)9-5-18-13(14-17-3-4-24-14)19-11(9)7-20-6-10(16)12(21)8-20;7-5-2-1-3-6(8)4-5/h3-4,10,12,21H,2,5-8H2,1H3,(H,18,19);1-4H.

What are the key properties of 1-bromo-3-fluorobenzene;ethyl 6-[(3-fluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

1-bromo-3-fluorobenzene;ethyl 6-[(3-fluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 529.41 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-3-fluorobenzene;ethyl 6-[(3-fluoro-4-hydroxypyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 142350432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).