tert-butyl N-[1-[2-(5-bromo-2,4-dimethoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate

C23H28BrN5O4 — CID 140914386

About tert-butyl N-[1-[2-(5-bromo-2,4-dimethoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[2-(5-bromo-2,4-dimethoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate (PubChem CID 140914386) has the molecular formula C23H28BrN5O4 and a molecular weight of 518.41 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(5-bromo-2,4-dimethoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-(5-bromo-2,4-dimethoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate
• PubChem CID: 140914386
• Molecular Formula: C23H28BrN5O4
• Molecular Weight: 518.41 g/mol
• Exact Mass: 517.13
• IUPAC Name: tert-butyl N-[1-[2-(5-bromo-2,4-dimethoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate
• SMILES: COc1cc(OC)c(-c2cn3ccc(N4CCC(NC(=O)OC(C)(C)C)C4)nc3n2)cc1Br
• InChI: InChI=1S/C23H28BrN5O4/c1-23(2,3)33-22(30)25-14-6-8-28(12-14)20-7-9-29-13-17(26-21(29)27-20)15-10-16(24)19(32-5)11-18(15)31-4/h7,9-11,13-14H,6,8,12H2,1-5H3,(H,25,30)
• InChIKey: OCYYUFBTOMHTJH-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 90.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.41
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(5-bromo-2,4-dimethoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-(5-bromo-2,4-dimethoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate (CID 140914386) is tert-butyl N-[1-[2-(5-bromo-2,4-dimethoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2-(5-bromo-2,4-dimethoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2-(5-bromo-2,4-dimethoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate is COc1cc(OC)c(-c2cn3ccc(N4CCC(NC(=O)OC(C)(C)C)C4)nc3n2)cc1Br.

What is the InChIKey of tert-butyl N-[1-[2-(5-bromo-2,4-dimethoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate?

The InChIKey is OCYYUFBTOMHTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN5O4/c1-23(2,3)33-22(30)25-14-6-8-28(12-14)20-7-9-29-13-17(26-21(29)27-20)15-10-16(24)19(32-5)11-18(15)31-4/h7,9-11,13-14H,6,8,12H2,1-5H3,(H,25,30).

What are the key properties of tert-butyl N-[1-[2-(5-bromo-2,4-dimethoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate?

tert-butyl N-[1-[2-(5-bromo-2,4-dimethoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 518.41 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-(5-bromo-2,4-dimethoxyphenyl)imidazo[1,2-a]pyrimidin-7-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 140914386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).