tert-butyl 5-[2-[2-(5-bromopyrimidin-2-yl)oxyethyl-methylamino]ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C23H31BrN4O4 — CID 154641170

About tert-butyl 5-[2-[2-(5-bromopyrimidin-2-yl)oxyethyl-methylamino]ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 5-[2-[2-(5-bromopyrimidin-2-yl)oxyethyl-methylamino]ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 154641170) has the molecular formula C23H31BrN4O4 and a molecular weight of 507.43 g/mol. Its IUPAC name is tert-butyl 5-[2-[2-(5-bromopyrimidin-2-yl)oxyethyl-methylamino]ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[2-[2-(5-bromopyrimidin-2-yl)oxyethyl-methylamino]ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 154641170
• Molecular Formula: C23H31BrN4O4
• Molecular Weight: 507.43 g/mol
• Exact Mass: 506.15
• IUPAC Name: tert-butyl 5-[2-[2-(5-bromopyrimidin-2-yl)oxyethyl-methylamino]ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CN(CCOc1ncc(Br)cn1)CCOc1cccc2c1CCN(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C23H31BrN4O4/c1-23(2,3)32-22(29)28-9-8-19-17(16-28)6-5-7-20(19)30-12-10-27(4)11-13-31-21-25-14-18(24)15-26-21/h5-7,14-15H,8-13,16H2,1-4H3
• InChIKey: YQUDSEXWOOPXNH-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 77.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.43
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-[2-(5-bromopyrimidin-2-yl)oxyethyl-methylamino]ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl 5-[2-[2-(5-bromopyrimidin-2-yl)oxyethyl-methylamino]ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 154641170) is tert-butyl 5-[2-[2-(5-bromopyrimidin-2-yl)oxyethyl-methylamino]ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl 5-[2-[2-(5-bromopyrimidin-2-yl)oxyethyl-methylamino]ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl 5-[2-[2-(5-bromopyrimidin-2-yl)oxyethyl-methylamino]ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CN(CCOc1ncc(Br)cn1)CCOc1cccc2c1CCN(C(=O)OC(C)(C)C)C2.

What is the InChIKey of tert-butyl 5-[2-[2-(5-bromopyrimidin-2-yl)oxyethyl-methylamino]ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is YQUDSEXWOOPXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrN4O4/c1-23(2,3)32-22(29)28-9-8-19-17(16-28)6-5-7-20(19)30-12-10-27(4)11-13-31-21-25-14-18(24)15-26-21/h5-7,14-15H,8-13,16H2,1-4H3.

What are the key properties of tert-butyl 5-[2-[2-(5-bromopyrimidin-2-yl)oxyethyl-methylamino]ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl 5-[2-[2-(5-bromopyrimidin-2-yl)oxyethyl-methylamino]ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 507.43 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[2-[2-(5-bromopyrimidin-2-yl)oxyethyl-methylamino]ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 154641170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).