5-bromo-2-methyl-3-[2-oxo-2-(oxolan-3-yl)ethyl]pyrimidin-4-one

C11H13BrN2O3 — CID 104751512

IUPAC5-bromo-2-methyl-3-[2-oxo-2-(oxolan-3-yl)ethyl]pyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CC(=O)C1CCOC1
InChIInChI=1S/C11H13BrN2O3/c1-7-13-4-9(12)11(16)14(7)5-10(15)8-2-3-17-6-8/h4,8H,2-3,5-6H2,1H3
InChIKeyBFFXQIVNXBTPSU-UHFFFAOYSA-N
MW301.14 g/mol
LogP0.92
Rot. Bonds3

About 5-bromo-2-methyl-3-[2-oxo-2-(oxolan-3-yl)ethyl]pyrimidin-4-one

5-bromo-2-methyl-3-[2-oxo-2-(oxolan-3-yl)ethyl]pyrimidin-4-one (PubChem CID 104751512) has the molecular formula C11H13BrN2O3 and a molecular weight of 301.14 g/mol. Its IUPAC name is 5-bromo-2-methyl-3-[2-oxo-2-(oxolan-3-yl)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-2-methyl-3-[2-oxo-2-(oxolan-3-yl)ethyl]pyrimidin-4-one
PubChem CID104751512
Molecular FormulaC11H13BrN2O3
Molecular Weight301.14 g/mol
Exact Mass300.01
IUPAC Name5-bromo-2-methyl-3-[2-oxo-2-(oxolan-3-yl)ethyl]pyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CC(=O)C1CCOC1
InChIInChI=1S/C11H13BrN2O3/c1-7-13-4-9(12)11(16)14(7)5-10(15)8-2-3-17-6-8/h4,8H,2-3,5-6H2,1H3
InChIKeyBFFXQIVNXBTPSU-UHFFFAOYSA-N
XLogP0.92
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-3-[2-oxo-2-(oxolan-3-yl)ethyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-2-methyl-3-[2-oxo-2-(oxolan-3-yl)ethyl]pyrimidin-4-one (CID 104751512) is 5-bromo-2-methyl-3-[2-oxo-2-(oxolan-3-yl)ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-2-methyl-3-[2-oxo-2-(oxolan-3-yl)ethyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-2-methyl-3-[2-oxo-2-(oxolan-3-yl)ethyl]pyrimidin-4-one is Cc1ncc(Br)c(=O)n1CC(=O)C1CCOC1.
What is the InChIKey of 5-bromo-2-methyl-3-[2-oxo-2-(oxolan-3-yl)ethyl]pyrimidin-4-one?
The InChIKey is BFFXQIVNXBTPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3/c1-7-13-4-9(12)11(16)14(7)5-10(15)8-2-3-17-6-8/h4,8H,2-3,5-6H2,1H3.
What are the key properties of 5-bromo-2-methyl-3-[2-oxo-2-(oxolan-3-yl)ethyl]pyrimidin-4-one?
5-bromo-2-methyl-3-[2-oxo-2-(oxolan-3-yl)ethyl]pyrimidin-4-one has a molecular weight of 301.14 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-3-[2-oxo-2-(oxolan-3-yl)ethyl]pyrimidin-4-one is sourced from PubChem (CID 104751512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).