4-(5-bromo-4-methoxypyrimidin-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol

C13H16BrN3O2 — CID 114247622

IUPAC4-(5-bromo-4-methoxypyrimidin-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol
SMILESCOc1nc(N2CC3CC4CC3C2C4O)ncc1Br
InChIInChI=1S/C13H16BrN3O2/c1-19-12-9(14)4-15-13(16-12)17-5-7-2-6-3-8(7)10(17)11(6)18/h4,6-8,10-11,18H,2-3,5H2,1H3
InChIKeyUUNKTELQWBVLEX-UHFFFAOYSA-N
MW326.19 g/mol
LogP1.45
Rot. Bonds2

About 4-(5-bromo-4-methoxypyrimidin-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol

4-(5-bromo-4-methoxypyrimidin-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol (PubChem CID 114247622) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is 4-(5-bromo-4-methoxypyrimidin-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol.

Molecular Properties

Compound Name4-(5-bromo-4-methoxypyrimidin-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol
PubChem CID114247622
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name4-(5-bromo-4-methoxypyrimidin-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol
SMILESCOc1nc(N2CC3CC4CC3C2C4O)ncc1Br
InChIInChI=1S/C13H16BrN3O2/c1-19-12-9(14)4-15-13(16-12)17-5-7-2-6-3-8(7)10(17)11(6)18/h4,6-8,10-11,18H,2-3,5H2,1H3
InChIKeyUUNKTELQWBVLEX-UHFFFAOYSA-N
XLogP1.45
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-4-methoxypyrimidin-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol?
The IUPAC name of 4-(5-bromo-4-methoxypyrimidin-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol (CID 114247622) is 4-(5-bromo-4-methoxypyrimidin-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol.
What is the SMILES notation for 4-(5-bromo-4-methoxypyrimidin-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol?
The canonical SMILES for 4-(5-bromo-4-methoxypyrimidin-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol is COc1nc(N2CC3CC4CC3C2C4O)ncc1Br.
What is the InChIKey of 4-(5-bromo-4-methoxypyrimidin-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol?
The InChIKey is UUNKTELQWBVLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-19-12-9(14)4-15-13(16-12)17-5-7-2-6-3-8(7)10(17)11(6)18/h4,6-8,10-11,18H,2-3,5H2,1H3.
What are the key properties of 4-(5-bromo-4-methoxypyrimidin-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol?
4-(5-bromo-4-methoxypyrimidin-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol has a molecular weight of 326.19 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-4-methoxypyrimidin-2-yl)-4-azatricyclo[4.2.1.03,7]nonan-2-ol is sourced from PubChem (CID 114247622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).