5-bromo-3-(oxan-2-ylmethyl)pyrimidin-4-one

C10H13BrN2O2 — CID 66310842

IUPAC5-bromo-3-(oxan-2-ylmethyl)pyrimidin-4-one
SMILESO=c1c(Br)cncn1CC1CCCCO1
InChIInChI=1S/C10H13BrN2O2/c11-9-5-12-7-13(10(9)14)6-8-3-1-2-4-15-8/h5,7-8H,1-4,6H2
InChIKeyWNBQYVZICMFLDX-UHFFFAOYSA-N
MW273.13 g/mol
LogP1.57
Rot. Bonds2

About 5-bromo-3-(oxan-2-ylmethyl)pyrimidin-4-one

5-bromo-3-(oxan-2-ylmethyl)pyrimidin-4-one (PubChem CID 66310842) has the molecular formula C10H13BrN2O2 and a molecular weight of 273.13 g/mol. Its IUPAC name is 5-bromo-3-(oxan-2-ylmethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(oxan-2-ylmethyl)pyrimidin-4-one
PubChem CID66310842
Molecular FormulaC10H13BrN2O2
Molecular Weight273.13 g/mol
Exact Mass272.02
IUPAC Name5-bromo-3-(oxan-2-ylmethyl)pyrimidin-4-one
SMILESO=c1c(Br)cncn1CC1CCCCO1
InChIInChI=1S/C10H13BrN2O2/c11-9-5-12-7-13(10(9)14)6-8-3-1-2-4-15-8/h5,7-8H,1-4,6H2
InChIKeyWNBQYVZICMFLDX-UHFFFAOYSA-N
XLogP1.57
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(oxan-2-ylmethyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-3-(oxan-2-ylmethyl)pyrimidin-4-one (CID 66310842) is 5-bromo-3-(oxan-2-ylmethyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(oxan-2-ylmethyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(oxan-2-ylmethyl)pyrimidin-4-one is O=c1c(Br)cncn1CC1CCCCO1.
What is the InChIKey of 5-bromo-3-(oxan-2-ylmethyl)pyrimidin-4-one?
The InChIKey is WNBQYVZICMFLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O2/c11-9-5-12-7-13(10(9)14)6-8-3-1-2-4-15-8/h5,7-8H,1-4,6H2.
What are the key properties of 5-bromo-3-(oxan-2-ylmethyl)pyrimidin-4-one?
5-bromo-3-(oxan-2-ylmethyl)pyrimidin-4-one has a molecular weight of 273.13 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(oxan-2-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 66310842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).