1-(5-bromopyrimidin-2-yl)-5-azatricyclo[5.2.1.03,9]decane

C13H16BrN3 — CID 167109977

IUPAC1-(5-bromopyrimidin-2-yl)-5-azatricyclo[5.2.1.03,9]decane
SMILESBrc1cnc(C23CC4CNCC(C2)C3C4)nc1
InChIInChI=1S/C13H16BrN3/c14-10-6-16-12(17-7-10)13-2-8-1-11(13)9(3-13)5-15-4-8/h6-9,11,15H,1-5H2
InChIKeyNWYBUGVDWXSOSC-UHFFFAOYSA-N
MW294.20 g/mol
LogP2.13
Rot. Bonds1

About 1-(5-bromopyrimidin-2-yl)-5-azatricyclo[5.2.1.03,9]decane

1-(5-bromopyrimidin-2-yl)-5-azatricyclo[5.2.1.03,9]decane (PubChem CID 167109977) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is 1-(5-bromopyrimidin-2-yl)-5-azatricyclo[5.2.1.03,9]decane.

Molecular Properties

Compound Name1-(5-bromopyrimidin-2-yl)-5-azatricyclo[5.2.1.03,9]decane
PubChem CID167109977
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC Name1-(5-bromopyrimidin-2-yl)-5-azatricyclo[5.2.1.03,9]decane
SMILESBrc1cnc(C23CC4CNCC(C2)C3C4)nc1
InChIInChI=1S/C13H16BrN3/c14-10-6-16-12(17-7-10)13-2-8-1-11(13)9(3-13)5-15-4-8/h6-9,11,15H,1-5H2
InChIKeyNWYBUGVDWXSOSC-UHFFFAOYSA-N
XLogP2.13
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromopyrimidin-2-yl)-5-azatricyclo[5.2.1.03,9]decane?
The IUPAC name of 1-(5-bromopyrimidin-2-yl)-5-azatricyclo[5.2.1.03,9]decane (CID 167109977) is 1-(5-bromopyrimidin-2-yl)-5-azatricyclo[5.2.1.03,9]decane.
What is the SMILES notation for 1-(5-bromopyrimidin-2-yl)-5-azatricyclo[5.2.1.03,9]decane?
The canonical SMILES for 1-(5-bromopyrimidin-2-yl)-5-azatricyclo[5.2.1.03,9]decane is Brc1cnc(C23CC4CNCC(C2)C3C4)nc1.
What is the InChIKey of 1-(5-bromopyrimidin-2-yl)-5-azatricyclo[5.2.1.03,9]decane?
The InChIKey is NWYBUGVDWXSOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3/c14-10-6-16-12(17-7-10)13-2-8-1-11(13)9(3-13)5-15-4-8/h6-9,11,15H,1-5H2.
What are the key properties of 1-(5-bromopyrimidin-2-yl)-5-azatricyclo[5.2.1.03,9]decane?
1-(5-bromopyrimidin-2-yl)-5-azatricyclo[5.2.1.03,9]decane has a molecular weight of 294.20 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromopyrimidin-2-yl)-5-azatricyclo[5.2.1.03,9]decane is sourced from PubChem (CID 167109977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).