tert-butyl 3-(2-amino-5-bromopyrimidin-4-yl)azetidine-1-carboxylate

C12H17BrN4O2 — CID 126842159

IUPACtert-butyl 3-(2-amino-5-bromopyrimidin-4-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2nc(N)ncc2Br)C1
InChIInChI=1S/C12H17BrN4O2/c1-12(2,3)19-11(18)17-5-7(6-17)9-8(13)4-15-10(14)16-9/h4,7H,5-6H2,1-3H3,(H2,14,15,16)
InChIKeyDTHOUJJKYMOPEV-UHFFFAOYSA-N
MW329.20 g/mol
LogP2.16
Rot. Bonds1

About tert-butyl 3-(2-amino-5-bromopyrimidin-4-yl)azetidine-1-carboxylate

tert-butyl 3-(2-amino-5-bromopyrimidin-4-yl)azetidine-1-carboxylate (PubChem CID 126842159) has the molecular formula C12H17BrN4O2 and a molecular weight of 329.20 g/mol. Its IUPAC name is tert-butyl 3-(2-amino-5-bromopyrimidin-4-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-amino-5-bromopyrimidin-4-yl)azetidine-1-carboxylate
PubChem CID126842159
Molecular FormulaC12H17BrN4O2
Molecular Weight329.20 g/mol
Exact Mass328.05
IUPAC Nametert-butyl 3-(2-amino-5-bromopyrimidin-4-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2nc(N)ncc2Br)C1
InChIInChI=1S/C12H17BrN4O2/c1-12(2,3)19-11(18)17-5-7(6-17)9-8(13)4-15-10(14)16-9/h4,7H,5-6H2,1-3H3,(H2,14,15,16)
InChIKeyDTHOUJJKYMOPEV-UHFFFAOYSA-N
XLogP2.16
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-amino-5-bromopyrimidin-4-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-amino-5-bromopyrimidin-4-yl)azetidine-1-carboxylate (CID 126842159) is tert-butyl 3-(2-amino-5-bromopyrimidin-4-yl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-amino-5-bromopyrimidin-4-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-amino-5-bromopyrimidin-4-yl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2nc(N)ncc2Br)C1.
What is the InChIKey of tert-butyl 3-(2-amino-5-bromopyrimidin-4-yl)azetidine-1-carboxylate?
The InChIKey is DTHOUJJKYMOPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O2/c1-12(2,3)19-11(18)17-5-7(6-17)9-8(13)4-15-10(14)16-9/h4,7H,5-6H2,1-3H3,(H2,14,15,16).
What are the key properties of tert-butyl 3-(2-amino-5-bromopyrimidin-4-yl)azetidine-1-carboxylate?
tert-butyl 3-(2-amino-5-bromopyrimidin-4-yl)azetidine-1-carboxylate has a molecular weight of 329.20 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-amino-5-bromopyrimidin-4-yl)azetidine-1-carboxylate is sourced from PubChem (CID 126842159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).