5-bromo-4-hydroxy-2-(oxolan-3-ylmethyl)-1H-pyrimidin-6-one

C9H11BrN2O3 — CID 103985986

IUPAC5-bromo-4-hydroxy-2-(oxolan-3-ylmethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CC2CCOC2)nc(O)c1Br
InChIInChI=1S/C9H11BrN2O3/c10-7-8(13)11-6(12-9(7)14)3-5-1-2-15-4-5/h5H,1-4H2,(H2,11,12,13,14)
InChIKeyVAXQULCYKUXJPX-UHFFFAOYSA-N
MW275.10 g/mol
LogP0.82
Rot. Bonds2

About 5-bromo-4-hydroxy-2-(oxolan-3-ylmethyl)-1H-pyrimidin-6-one

5-bromo-4-hydroxy-2-(oxolan-3-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 103985986) has the molecular formula C9H11BrN2O3 and a molecular weight of 275.10 g/mol. Its IUPAC name is 5-bromo-4-hydroxy-2-(oxolan-3-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-hydroxy-2-(oxolan-3-ylmethyl)-1H-pyrimidin-6-one
PubChem CID103985986
Molecular FormulaC9H11BrN2O3
Molecular Weight275.10 g/mol
Exact Mass274.00
IUPAC Name5-bromo-4-hydroxy-2-(oxolan-3-ylmethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(CC2CCOC2)nc(O)c1Br
InChIInChI=1S/C9H11BrN2O3/c10-7-8(13)11-6(12-9(7)14)3-5-1-2-15-4-5/h5H,1-4H2,(H2,11,12,13,14)
InChIKeyVAXQULCYKUXJPX-UHFFFAOYSA-N
XLogP0.82
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.10
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-hydroxy-2-(oxolan-3-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-hydroxy-2-(oxolan-3-ylmethyl)-1H-pyrimidin-6-one (CID 103985986) is 5-bromo-4-hydroxy-2-(oxolan-3-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-hydroxy-2-(oxolan-3-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-hydroxy-2-(oxolan-3-ylmethyl)-1H-pyrimidin-6-one is O=c1[nH]c(CC2CCOC2)nc(O)c1Br.
What is the InChIKey of 5-bromo-4-hydroxy-2-(oxolan-3-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is VAXQULCYKUXJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O3/c10-7-8(13)11-6(12-9(7)14)3-5-1-2-15-4-5/h5H,1-4H2,(H2,11,12,13,14).
What are the key properties of 5-bromo-4-hydroxy-2-(oxolan-3-ylmethyl)-1H-pyrimidin-6-one?
5-bromo-4-hydroxy-2-(oxolan-3-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 275.10 g/mol, XLogP of 0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-hydroxy-2-(oxolan-3-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 103985986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).