tert-butyl (4S)-4-[2-[4-[(5-tert-butylpyrimidin-2-yl)amino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C26H38N4O3 — CID 67502410

About tert-butyl (4S)-4-[2-[4-[(5-tert-butylpyrimidin-2-yl)amino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[2-[4-[(5-tert-butylpyrimidin-2-yl)amino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 67502410) has the molecular formula C26H38N4O3 and a molecular weight of 454.62 g/mol. Its IUPAC name is tert-butyl (4S)-4-[2-[4-[(5-tert-butylpyrimidin-2-yl)amino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[2-[4-[(5-tert-butylpyrimidin-2-yl)amino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 67502410
• Molecular Formula: C26H38N4O3
• Molecular Weight: 454.62 g/mol
• Exact Mass: 454.29
• IUPAC Name: tert-butyl (4S)-4-[2-[4-[(5-tert-butylpyrimidin-2-yl)amino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N1[C@@H](CCc2ccc(Nc3ncc(C(C)(C)C)cn3)cc2)COC1(C)C
• InChI: InChI=1S/C26H38N4O3/c1-24(2,3)19-15-27-22(28-16-19)29-20-12-9-18(10-13-20)11-14-21-17-32-26(7,8)30(21)23(31)33-25(4,5)6/h9-10,12-13,15-16,21H,11,14,17H2,1-8H3,(H,27,28,29)/t21-/m0/s1
• InChIKey: QSNYRXULVNERHT-NRFANRHFSA-N
• XLogP: 5.82
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.62
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[2-[4-[(5-tert-butylpyrimidin-2-yl)amino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The IUPAC name of tert-butyl (4S)-4-[2-[4-[(5-tert-butylpyrimidin-2-yl)amino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 67502410) is tert-butyl (4S)-4-[2-[4-[(5-tert-butylpyrimidin-2-yl)amino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for tert-butyl (4S)-4-[2-[4-[(5-tert-butylpyrimidin-2-yl)amino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for tert-butyl (4S)-4-[2-[4-[(5-tert-butylpyrimidin-2-yl)amino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](CCc2ccc(Nc3ncc(C(C)(C)C)cn3)cc2)COC1(C)C.

What is the InChIKey of tert-butyl (4S)-4-[2-[4-[(5-tert-butylpyrimidin-2-yl)amino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The InChIKey is QSNYRXULVNERHT-NRFANRHFSA-N. The full InChI is InChI=1S/C26H38N4O3/c1-24(2,3)19-15-27-22(28-16-19)29-20-12-9-18(10-13-20)11-14-21-17-32-26(7,8)30(21)23(31)33-25(4,5)6/h9-10,12-13,15-16,21H,11,14,17H2,1-8H3,(H,27,28,29)/t21-/m0/s1.

What are the key properties of tert-butyl (4S)-4-[2-[4-[(5-tert-butylpyrimidin-2-yl)amino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

tert-butyl (4S)-4-[2-[4-[(5-tert-butylpyrimidin-2-yl)amino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 454.62 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[2-[4-[(5-tert-butylpyrimidin-2-yl)amino]phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 67502410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).