tert-butyl (4R,5S)-4-[[(5-bromopyrimidin-2-yl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

C16H25BrN4O3 — CID 97022565

IUPACtert-butyl (4R,5S)-4-[[(5-bromopyrimidin-2-yl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1CNc1ncc(Br)cn1
InChIInChI=1S/C16H25BrN4O3/c1-10-12(9-20-13-18-7-11(17)8-19-13)21(16(5,6)23-10)14(22)24-15(2,3)4/h7-8,10,12H,9H2,1-6H3,(H,18,19,20)/t10-,12+/m0/s1
InChIKeyCMXZBPKRCNNOKK-CMPLNLGQSA-N
MW401.31 g/mol
LogP3.41
Rot. Bonds3

About tert-butyl (4R,5S)-4-[[(5-bromopyrimidin-2-yl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R,5S)-4-[[(5-bromopyrimidin-2-yl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 97022565) has the molecular formula C16H25BrN4O3 and a molecular weight of 401.31 g/mol. Its IUPAC name is tert-butyl (4R,5S)-4-[[(5-bromopyrimidin-2-yl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,5S)-4-[[(5-bromopyrimidin-2-yl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID97022565
Molecular FormulaC16H25BrN4O3
Molecular Weight401.31 g/mol
Exact Mass400.11
IUPAC Nametert-butyl (4R,5S)-4-[[(5-bromopyrimidin-2-yl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1CNc1ncc(Br)cn1
InChIInChI=1S/C16H25BrN4O3/c1-10-12(9-20-13-18-7-11(17)8-19-13)21(16(5,6)23-10)14(22)24-15(2,3)4/h7-8,10,12H,9H2,1-6H3,(H,18,19,20)/t10-,12+/m0/s1
InChIKeyCMXZBPKRCNNOKK-CMPLNLGQSA-N
XLogP3.41
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.31
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5S)-4-[[(5-bromopyrimidin-2-yl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R,5S)-4-[[(5-bromopyrimidin-2-yl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (CID 97022565) is tert-butyl (4R,5S)-4-[[(5-bromopyrimidin-2-yl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R,5S)-4-[[(5-bromopyrimidin-2-yl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R,5S)-4-[[(5-bromopyrimidin-2-yl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1CNc1ncc(Br)cn1.
What is the InChIKey of tert-butyl (4R,5S)-4-[[(5-bromopyrimidin-2-yl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is CMXZBPKRCNNOKK-CMPLNLGQSA-N. The full InChI is InChI=1S/C16H25BrN4O3/c1-10-12(9-20-13-18-7-11(17)8-19-13)21(16(5,6)23-10)14(22)24-15(2,3)4/h7-8,10,12H,9H2,1-6H3,(H,18,19,20)/t10-,12+/m0/s1.
What are the key properties of tert-butyl (4R,5S)-4-[[(5-bromopyrimidin-2-yl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R,5S)-4-[[(5-bromopyrimidin-2-yl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 401.31 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,5S)-4-[[(5-bromopyrimidin-2-yl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 97022565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).