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

C21H23BrFN5O4S2 — CID 144966173

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

ethyl (3R)-3-(2-bromo-4-fluorophenyl)-6-[(methylsulfamoylamino)methyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 144966173) has the molecular formula C21H23BrFN5O4S2 and a molecular weight of 572.48 g/mol. Its IUPAC name is ethyl (3R)-3-(2-bromo-4-fluorophenyl)-6-[(methylsulfamoylamino)methyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl (3R)-3-(2-bromo-4-fluorophenyl)-6-[(methylsulfamoylamino)methyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
• PubChem CID: 144966173
• Molecular Formula: C21H23BrFN5O4S2
• Molecular Weight: 572.48 g/mol
• Exact Mass: 571.04
• IUPAC Name: ethyl (3R)-3-(2-bromo-4-fluorophenyl)-6-[(methylsulfamoylamino)methyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
• SMILES: CCOC(=O)C1=C2CC(CNS(=O)(=O)NC)CN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
• InChI: InChI=1S/C21H23BrFN5O4S2/c1-3-32-21(29)17-16-8-12(10-26-34(30,31)24-2)11-28(16)19(20-25-6-7-33-20)27-18(17)14-5-4-13(23)9-15(14)22/h4-7,9,12,18,24,26H,3,8,10-11H2,1-2H3/t12?,18-/m0/s1
• InChIKey: VYZVDIKVQOOGEN-ZJFPTPTDSA-N
• XLogP: 2.74
• TPSA: 112.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.48
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (3R)-3-(2-bromo-4-fluorophenyl)-6-[(methylsulfamoylamino)methyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 144966173) is ethyl (3R)-3-(2-bromo-4-fluorophenyl)-6-[(methylsulfamoylamino)methyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

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

The canonical SMILES for ethyl (3R)-3-(2-bromo-4-fluorophenyl)-6-[(methylsulfamoylamino)methyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is CCOC(=O)C1=C2CC(CNS(=O)(=O)NC)CN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.

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

The InChIKey is VYZVDIKVQOOGEN-ZJFPTPTDSA-N. The full InChI is InChI=1S/C21H23BrFN5O4S2/c1-3-32-21(29)17-16-8-12(10-26-34(30,31)24-2)11-28(16)19(20-25-6-7-33-20)27-18(17)14-5-4-13(23)9-15(14)22/h4-7,9,12,18,24,26H,3,8,10-11H2,1-2H3/t12?,18-/m0/s1.

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

ethyl (3R)-3-(2-bromo-4-fluorophenyl)-6-[(methylsulfamoylamino)methyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 572.48 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R)-3-(2-bromo-4-fluorophenyl)-6-[(methylsulfamoylamino)methyl]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 144966173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).