tert-butyl 2-[5-[4-(5-bromopyrimidin-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C22H24BrN5O2 — CID 123276464

About tert-butyl 2-[5-[4-(5-bromopyrimidin-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[5-[4-(5-bromopyrimidin-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 123276464) has the molecular formula C22H24BrN5O2 and a molecular weight of 470.37 g/mol. Its IUPAC name is tert-butyl 2-[5-[4-(5-bromopyrimidin-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[5-[4-(5-bromopyrimidin-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 123276464
• Molecular Formula: C22H24BrN5O2
• Molecular Weight: 470.37 g/mol
• Exact Mass: 469.11
• IUPAC Name: tert-butyl 2-[5-[4-(5-bromopyrimidin-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC1c1ncc(-c2ccc(-c3ncc(Br)cn3)cc2)[nH]1
• InChI: InChI=1S/C22H24BrN5O2/c1-22(2,3)30-21(29)28-10-4-5-18(28)20-26-13-17(27-20)14-6-8-15(9-7-14)19-24-11-16(23)12-25-19/h6-9,11-13,18H,4-5,10H2,1-3H3,(H,26,27)
• InChIKey: SXPSPPLNIOEIIL-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.37
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[4-(5-bromopyrimidin-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[5-[4-(5-bromopyrimidin-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 123276464) is tert-butyl 2-[5-[4-(5-bromopyrimidin-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[5-[4-(5-bromopyrimidin-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[5-[4-(5-bromopyrimidin-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1ncc(-c2ccc(-c3ncc(Br)cn3)cc2)[nH]1.

What is the InChIKey of tert-butyl 2-[5-[4-(5-bromopyrimidin-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is SXPSPPLNIOEIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN5O2/c1-22(2,3)30-21(29)28-10-4-5-18(28)20-26-13-17(27-20)14-6-8-15(9-7-14)19-24-11-16(23)12-25-19/h6-9,11-13,18H,4-5,10H2,1-3H3,(H,26,27).

What are the key properties of tert-butyl 2-[5-[4-(5-bromopyrimidin-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl 2-[5-[4-(5-bromopyrimidin-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 470.37 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-[4-(5-bromopyrimidin-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123276464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).