5-bromo-2-methyl-3-(3-oxopentan-2-yl)pyrimidin-4-one

C10H13BrN2O2 — CID 66308190

IUPAC5-bromo-2-methyl-3-(3-oxopentan-2-yl)pyrimidin-4-one
SMILESCCC(=O)C(C)n1c(C)ncc(Br)c1=O
InChIInChI=1S/C10H13BrN2O2/c1-4-9(14)6(2)13-7(3)12-5-8(11)10(13)15/h5-6H,4H2,1-3H3
InChIKeyPPLXDFSTTHOLER-UHFFFAOYSA-N
MW273.13 g/mol
LogP1.85
Rot. Bonds3

About 5-bromo-2-methyl-3-(3-oxopentan-2-yl)pyrimidin-4-one

5-bromo-2-methyl-3-(3-oxopentan-2-yl)pyrimidin-4-one (PubChem CID 66308190) has the molecular formula C10H13BrN2O2 and a molecular weight of 273.13 g/mol. Its IUPAC name is 5-bromo-2-methyl-3-(3-oxopentan-2-yl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-2-methyl-3-(3-oxopentan-2-yl)pyrimidin-4-one
PubChem CID66308190
Molecular FormulaC10H13BrN2O2
Molecular Weight273.13 g/mol
Exact Mass272.02
IUPAC Name5-bromo-2-methyl-3-(3-oxopentan-2-yl)pyrimidin-4-one
SMILESCCC(=O)C(C)n1c(C)ncc(Br)c1=O
InChIInChI=1S/C10H13BrN2O2/c1-4-9(14)6(2)13-7(3)12-5-8(11)10(13)15/h5-6H,4H2,1-3H3
InChIKeyPPLXDFSTTHOLER-UHFFFAOYSA-N
XLogP1.85
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-3-(3-oxopentan-2-yl)pyrimidin-4-one?
The IUPAC name of 5-bromo-2-methyl-3-(3-oxopentan-2-yl)pyrimidin-4-one (CID 66308190) is 5-bromo-2-methyl-3-(3-oxopentan-2-yl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-2-methyl-3-(3-oxopentan-2-yl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-2-methyl-3-(3-oxopentan-2-yl)pyrimidin-4-one is CCC(=O)C(C)n1c(C)ncc(Br)c1=O.
What is the InChIKey of 5-bromo-2-methyl-3-(3-oxopentan-2-yl)pyrimidin-4-one?
The InChIKey is PPLXDFSTTHOLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O2/c1-4-9(14)6(2)13-7(3)12-5-8(11)10(13)15/h5-6H,4H2,1-3H3.
What are the key properties of 5-bromo-2-methyl-3-(3-oxopentan-2-yl)pyrimidin-4-one?
5-bromo-2-methyl-3-(3-oxopentan-2-yl)pyrimidin-4-one has a molecular weight of 273.13 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-3-(3-oxopentan-2-yl)pyrimidin-4-one is sourced from PubChem (CID 66308190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).