tert-butyl (2S,4S)-2-(bromomethyl)-4-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]ethyl]pyrrolidine-1-carboxylate

C28H33BrCl2N4O4 — CID 134321291

About tert-butyl (2S,4S)-2-(bromomethyl)-4-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]ethyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-(bromomethyl)-4-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]ethyl]pyrrolidine-1-carboxylate (PubChem CID 134321291) has the molecular formula C28H33BrCl2N4O4 and a molecular weight of 640.41 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-(bromomethyl)-4-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-2-(bromomethyl)-4-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]ethyl]pyrrolidine-1-carboxylate
• PubChem CID: 134321291
• Molecular Formula: C28H33BrCl2N4O4
• Molecular Weight: 640.41 g/mol
• Exact Mass: 638.11
• IUPAC Name: tert-butyl (2S,4S)-2-(bromomethyl)-4-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]ethyl]pyrrolidine-1-carboxylate
• SMILES: COc1cc(OC)c(Cl)c(-c2ccc3nc(NCC[C@H]4C[C@@H](CBr)N(C(=O)OC(C)(C)C)C4)ncc3c2)c1Cl
• InChI: InChI=1S/C28H33BrCl2N4O4/c1-28(2,3)39-27(36)35-15-16(10-19(35)13-29)8-9-32-26-33-14-18-11-17(6-7-20(18)34-26)23-24(30)21(37-4)12-22(38-5)25(23)31/h6-7,11-12,14,16,19H,8-10,13,15H2,1-5H3,(H,32,33,34)/t16-,19-/m0/s1
• InChIKey: BIWRLIUQXDQQJM-LPHOPBHVSA-N
• XLogP: 7.44
• TPSA: 85.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.41
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-(bromomethyl)-4-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]ethyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4S)-2-(bromomethyl)-4-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]ethyl]pyrrolidine-1-carboxylate (CID 134321291) is tert-butyl (2S,4S)-2-(bromomethyl)-4-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]ethyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4S)-2-(bromomethyl)-4-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]ethyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4S)-2-(bromomethyl)-4-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]ethyl]pyrrolidine-1-carboxylate is COc1cc(OC)c(Cl)c(-c2ccc3nc(NCC[C@H]4C[C@@H](CBr)N(C(=O)OC(C)(C)C)C4)ncc3c2)c1Cl.

What is the InChIKey of tert-butyl (2S,4S)-2-(bromomethyl)-4-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]ethyl]pyrrolidine-1-carboxylate?

The InChIKey is BIWRLIUQXDQQJM-LPHOPBHVSA-N. The full InChI is InChI=1S/C28H33BrCl2N4O4/c1-28(2,3)39-27(36)35-15-16(10-19(35)13-29)8-9-32-26-33-14-18-11-17(6-7-20(18)34-26)23-24(30)21(37-4)12-22(38-5)25(23)31/h6-7,11-12,14,16,19H,8-10,13,15H2,1-5H3,(H,32,33,34)/t16-,19-/m0/s1.

What are the key properties of tert-butyl (2S,4S)-2-(bromomethyl)-4-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]ethyl]pyrrolidine-1-carboxylate?

tert-butyl (2S,4S)-2-(bromomethyl)-4-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]ethyl]pyrrolidine-1-carboxylate has a molecular weight of 640.41 g/mol, XLogP of 7.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-2-(bromomethyl)-4-[2-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-yl]amino]ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134321291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).