5-bromo-2-methyl-3-(2-oxopropyl)pyrimidin-4-one

C8H9BrN2O2 — CID 66307983

IUPAC5-bromo-2-methyl-3-(2-oxopropyl)pyrimidin-4-one
SMILESCC(=O)Cn1c(C)ncc(Br)c1=O
InChIInChI=1S/C8H9BrN2O2/c1-5(12)4-11-6(2)10-3-7(9)8(11)13/h3H,4H2,1-2H3
InChIKeyURKAIKYJBPBGHG-UHFFFAOYSA-N
MW245.08 g/mol
LogP0.90
Rot. Bonds2

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

5-bromo-2-methyl-3-(2-oxopropyl)pyrimidin-4-one (PubChem CID 66307983) has the molecular formula C8H9BrN2O2 and a molecular weight of 245.08 g/mol. Its IUPAC name is 5-bromo-2-methyl-3-(2-oxopropyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-2-methyl-3-(2-oxopropyl)pyrimidin-4-one
PubChem CID66307983
Molecular FormulaC8H9BrN2O2
Molecular Weight245.08 g/mol
Exact Mass243.98
IUPAC Name5-bromo-2-methyl-3-(2-oxopropyl)pyrimidin-4-one
SMILESCC(=O)Cn1c(C)ncc(Br)c1=O
InChIInChI=1S/C8H9BrN2O2/c1-5(12)4-11-6(2)10-3-7(9)8(11)13/h3H,4H2,1-2H3
InChIKeyURKAIKYJBPBGHG-UHFFFAOYSA-N
XLogP0.90
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.08
LogP ≤ 50.90
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-(2-oxopropyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-2-methyl-3-(2-oxopropyl)pyrimidin-4-one (CID 66307983) is 5-bromo-2-methyl-3-(2-oxopropyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-2-methyl-3-(2-oxopropyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-2-methyl-3-(2-oxopropyl)pyrimidin-4-one is CC(=O)Cn1c(C)ncc(Br)c1=O.
What is the InChIKey of 5-bromo-2-methyl-3-(2-oxopropyl)pyrimidin-4-one?
The InChIKey is URKAIKYJBPBGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O2/c1-5(12)4-11-6(2)10-3-7(9)8(11)13/h3H,4H2,1-2H3.
What are the key properties of 5-bromo-2-methyl-3-(2-oxopropyl)pyrimidin-4-one?
5-bromo-2-methyl-3-(2-oxopropyl)pyrimidin-4-one has a molecular weight of 245.08 g/mol, XLogP of 0.90, 2 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-(2-oxopropyl)pyrimidin-4-one is sourced from PubChem (CID 66307983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).