5-bromo-2-(oxan-3-yl)-1H-pyrimidin-6-one

C9H11BrN2O2 — CID 66315122

IUPAC5-bromo-2-(oxan-3-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2CCCOC2)ncc1Br
InChIInChI=1S/C9H11BrN2O2/c10-7-4-11-8(12-9(7)13)6-2-1-3-14-5-6/h4,6H,1-3,5H2,(H,11,12,13)
InChIKeyQIKYCKULHHGNHZ-UHFFFAOYSA-N
MW259.10 g/mol
LogP1.43
Rot. Bonds1

About 5-bromo-2-(oxan-3-yl)-1H-pyrimidin-6-one

5-bromo-2-(oxan-3-yl)-1H-pyrimidin-6-one (PubChem CID 66315122) has the molecular formula C9H11BrN2O2 and a molecular weight of 259.10 g/mol. Its IUPAC name is 5-bromo-2-(oxan-3-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-(oxan-3-yl)-1H-pyrimidin-6-one
PubChem CID66315122
Molecular FormulaC9H11BrN2O2
Molecular Weight259.10 g/mol
Exact Mass258.00
IUPAC Name5-bromo-2-(oxan-3-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(C2CCCOC2)ncc1Br
InChIInChI=1S/C9H11BrN2O2/c10-7-4-11-8(12-9(7)13)6-2-1-3-14-5-6/h4,6H,1-3,5H2,(H,11,12,13)
InChIKeyQIKYCKULHHGNHZ-UHFFFAOYSA-N
XLogP1.43
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(oxan-3-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-(oxan-3-yl)-1H-pyrimidin-6-one (CID 66315122) is 5-bromo-2-(oxan-3-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-(oxan-3-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-(oxan-3-yl)-1H-pyrimidin-6-one is O=c1[nH]c(C2CCCOC2)ncc1Br.
What is the InChIKey of 5-bromo-2-(oxan-3-yl)-1H-pyrimidin-6-one?
The InChIKey is QIKYCKULHHGNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O2/c10-7-4-11-8(12-9(7)13)6-2-1-3-14-5-6/h4,6H,1-3,5H2,(H,11,12,13).
What are the key properties of 5-bromo-2-(oxan-3-yl)-1H-pyrimidin-6-one?
5-bromo-2-(oxan-3-yl)-1H-pyrimidin-6-one has a molecular weight of 259.10 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(oxan-3-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 66315122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).