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

C23H24BrFN4O4S — CID 126757045

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

ethyl (3R,6R)-3-(2-bromo-4-fluorophenyl)-6-(propan-2-yloxycarbonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 126757045) has the molecular formula C23H24BrFN4O4S and a molecular weight of 551.44 g/mol. Its IUPAC name is ethyl (3R,6R)-3-(2-bromo-4-fluorophenyl)-6-(propan-2-yloxycarbonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl (3R,6R)-3-(2-bromo-4-fluorophenyl)-6-(propan-2-yloxycarbonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
• PubChem CID: 126757045
• Molecular Formula: C23H24BrFN4O4S
• Molecular Weight: 551.44 g/mol
• Exact Mass: 550.07
• IUPAC Name: ethyl (3R,6R)-3-(2-bromo-4-fluorophenyl)-6-(propan-2-yloxycarbonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
• SMILES: CCOC(=O)C1=C2C[C@@H](NC(=O)OC(C)C)CN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Br
• InChI: InChI=1S/C23H24BrFN4O4S/c1-4-32-22(30)18-17-10-14(27-23(31)33-12(2)3)11-29(17)20(21-26-7-8-34-21)28-19(18)15-6-5-13(25)9-16(15)24/h5-9,12,14,19H,4,10-11H2,1-3H3,(H,27,31)/t14-,19+/m1/s1
• InChIKey: IHOPSHYTDKPGLY-KUHUBIRLSA-N
• XLogP: 4.57
• TPSA: 93.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.44
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (3R,6R)-3-(2-bromo-4-fluorophenyl)-6-(propan-2-yloxycarbonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 126757045) is ethyl (3R,6R)-3-(2-bromo-4-fluorophenyl)-6-(propan-2-yloxycarbonylamino)-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,6R)-3-(2-bromo-4-fluorophenyl)-6-(propan-2-yloxycarbonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?

The canonical SMILES for ethyl (3R,6R)-3-(2-bromo-4-fluorophenyl)-6-(propan-2-yloxycarbonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is CCOC(=O)C1=C2C[C@@H](NC(=O)OC(C)C)CN2C(c2nccs2)=N[C@H]1c1ccc(F)cc1Br.

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

The InChIKey is IHOPSHYTDKPGLY-KUHUBIRLSA-N. The full InChI is InChI=1S/C23H24BrFN4O4S/c1-4-32-22(30)18-17-10-14(27-23(31)33-12(2)3)11-29(17)20(21-26-7-8-34-21)28-19(18)15-6-5-13(25)9-16(15)24/h5-9,12,14,19H,4,10-11H2,1-3H3,(H,27,31)/t14-,19+/m1/s1.

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

ethyl (3R,6R)-3-(2-bromo-4-fluorophenyl)-6-(propan-2-yloxycarbonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 551.44 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R,6R)-3-(2-bromo-4-fluorophenyl)-6-(propan-2-yloxycarbonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 126757045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).