(1R,4S)-5-(5-bromopyrimidin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane

C9H10BrN3O — CID 129322117

IUPAC(1R,4S)-5-(5-bromopyrimidin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESBrc1cnc(N2C[C@H]3C[C@H]2CO3)nc1
InChIInChI=1S/C9H10BrN3O/c10-6-2-11-9(12-3-6)13-4-8-1-7(13)5-14-8/h2-3,7-8H,1,4-5H2/t7-,8+/m0/s1
InChIKeyMLBWMQDOQMCLSQ-JGVFFNPUSA-N
MW256.10 g/mol
LogP1.22
Rot. Bonds1

About (1R,4S)-5-(5-bromopyrimidin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane

(1R,4S)-5-(5-bromopyrimidin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 129322117) has the molecular formula C9H10BrN3O and a molecular weight of 256.10 g/mol. Its IUPAC name is (1R,4S)-5-(5-bromopyrimidin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,4S)-5-(5-bromopyrimidin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID129322117
Molecular FormulaC9H10BrN3O
Molecular Weight256.10 g/mol
Exact Mass255.00
IUPAC Name(1R,4S)-5-(5-bromopyrimidin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESBrc1cnc(N2C[C@H]3C[C@H]2CO3)nc1
InChIInChI=1S/C9H10BrN3O/c10-6-2-11-9(12-3-6)13-4-8-1-7(13)5-14-8/h2-3,7-8H,1,4-5H2/t7-,8+/m0/s1
InChIKeyMLBWMQDOQMCLSQ-JGVFFNPUSA-N
XLogP1.22
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-5-(5-bromopyrimidin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of (1R,4S)-5-(5-bromopyrimidin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane (CID 129322117) is (1R,4S)-5-(5-bromopyrimidin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,4S)-5-(5-bromopyrimidin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,4S)-5-(5-bromopyrimidin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane is Brc1cnc(N2C[C@H]3C[C@H]2CO3)nc1.
What is the InChIKey of (1R,4S)-5-(5-bromopyrimidin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is MLBWMQDOQMCLSQ-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H10BrN3O/c10-6-2-11-9(12-3-6)13-4-8-1-7(13)5-14-8/h2-3,7-8H,1,4-5H2/t7-,8+/m0/s1.
What are the key properties of (1R,4S)-5-(5-bromopyrimidin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane?
(1R,4S)-5-(5-bromopyrimidin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 256.10 g/mol, XLogP of 1.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-5-(5-bromopyrimidin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 129322117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).