tert-butyl 5-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C14H19BrN4O2 — CID 66939922

IUPACtert-butyl 5-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CN2c1ncc(Br)cn1
InChIInChI=1S/C14H19BrN4O2/c1-14(2,3)21-13(20)19-8-10-4-11(19)7-18(10)12-16-5-9(15)6-17-12/h5-6,10-11H,4,7-8H2,1-3H3
InChIKeyKPSNFMNNZHHVDH-UHFFFAOYSA-N
MW355.24 g/mol
LogP2.44
Rot. Bonds1

About tert-butyl 5-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 66939922) has the molecular formula C14H19BrN4O2 and a molecular weight of 355.24 g/mol. Its IUPAC name is tert-butyl 5-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID66939922
Molecular FormulaC14H19BrN4O2
Molecular Weight355.24 g/mol
Exact Mass354.07
IUPAC Nametert-butyl 5-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CN2c1ncc(Br)cn1
InChIInChI=1S/C14H19BrN4O2/c1-14(2,3)21-13(20)19-8-10-4-11(19)7-18(10)12-16-5-9(15)6-17-12/h5-6,10-11H,4,7-8H2,1-3H3
InChIKeyKPSNFMNNZHHVDH-UHFFFAOYSA-N
XLogP2.44
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 66939922) is tert-butyl 5-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2CC1CN2c1ncc(Br)cn1.
What is the InChIKey of tert-butyl 5-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is KPSNFMNNZHHVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4O2/c1-14(2,3)21-13(20)19-8-10-4-11(19)7-18(10)12-16-5-9(15)6-17-12/h5-6,10-11H,4,7-8H2,1-3H3.
What are the key properties of tert-butyl 5-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 355.24 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 66939922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).