methyl (6R)-3-(2-bromo-4-fluorophenyl)-6-carbamoyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

C19H16BrFN4O3S — CID 126756600

About methyl (6R)-3-(2-bromo-4-fluorophenyl)-6-carbamoyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

methyl (6R)-3-(2-bromo-4-fluorophenyl)-6-carbamoyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 126756600) has the molecular formula C19H16BrFN4O3S and a molecular weight of 479.33 g/mol. Its IUPAC name is methyl (6R)-3-(2-bromo-4-fluorophenyl)-6-carbamoyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl (6R)-3-(2-bromo-4-fluorophenyl)-6-carbamoyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
• PubChem CID: 126756600
• Molecular Formula: C19H16BrFN4O3S
• Molecular Weight: 479.33 g/mol
• Exact Mass: 478.01
• IUPAC Name: methyl (6R)-3-(2-bromo-4-fluorophenyl)-6-carbamoyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
• SMILES: COC(=O)C1=C2C[C@@H](C(N)=O)CN2C(c2nccs2)=NC1c1ccc(F)cc1Br
• InChI: InChI=1S/C19H16BrFN4O3S/c1-28-19(27)14-13-6-9(16(22)26)8-25(13)17(18-23-4-5-29-18)24-15(14)11-3-2-10(21)7-12(11)20/h2-5,7,9,15H,6,8H2,1H3,(H2,22,26)/t9-,15?/m1/s1
• InChIKey: YMKDKAZUIYTSST-WXMRUQJCSA-N
• XLogP: 2.78
• TPSA: 97.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.33
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-3-(2-bromo-4-fluorophenyl)-6-carbamoyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?

The IUPAC name of methyl (6R)-3-(2-bromo-4-fluorophenyl)-6-carbamoyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 126756600) is methyl (6R)-3-(2-bromo-4-fluorophenyl)-6-carbamoyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

What is the SMILES notation for methyl (6R)-3-(2-bromo-4-fluorophenyl)-6-carbamoyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?

The canonical SMILES for methyl (6R)-3-(2-bromo-4-fluorophenyl)-6-carbamoyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is COC(=O)C1=C2C[C@@H](C(N)=O)CN2C(c2nccs2)=NC1c1ccc(F)cc1Br.

What is the InChIKey of methyl (6R)-3-(2-bromo-4-fluorophenyl)-6-carbamoyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?

The InChIKey is YMKDKAZUIYTSST-WXMRUQJCSA-N. The full InChI is InChI=1S/C19H16BrFN4O3S/c1-28-19(27)14-13-6-9(16(22)26)8-25(13)17(18-23-4-5-29-18)24-15(14)11-3-2-10(21)7-12(11)20/h2-5,7,9,15H,6,8H2,1H3,(H2,22,26)/t9-,15?/m1/s1.

What are the key properties of methyl (6R)-3-(2-bromo-4-fluorophenyl)-6-carbamoyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?

methyl (6R)-3-(2-bromo-4-fluorophenyl)-6-carbamoyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 479.33 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (6R)-3-(2-bromo-4-fluorophenyl)-6-carbamoyl-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 126756600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).