propan-2-yl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate

C9H11BrN2O3 — CID 66310606

IUPACpropan-2-yl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate
SMILESCC(C)OC(=O)Cn1cncc(Br)c1=O
InChIInChI=1S/C9H11BrN2O3/c1-6(2)15-8(13)4-12-5-11-3-7(10)9(12)14/h3,5-6H,4H2,1-2H3
InChIKeyTWSKTJVIFZZVGY-UHFFFAOYSA-N
MW275.10 g/mol
LogP0.96
Rot. Bonds3

About propan-2-yl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate

propan-2-yl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate (PubChem CID 66310606) has the molecular formula C9H11BrN2O3 and a molecular weight of 275.10 g/mol. Its IUPAC name is propan-2-yl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate
PubChem CID66310606
Molecular FormulaC9H11BrN2O3
Molecular Weight275.10 g/mol
Exact Mass274.00
IUPAC Namepropan-2-yl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate
SMILESCC(C)OC(=O)Cn1cncc(Br)c1=O
InChIInChI=1S/C9H11BrN2O3/c1-6(2)15-8(13)4-12-5-11-3-7(10)9(12)14/h3,5-6H,4H2,1-2H3
InChIKeyTWSKTJVIFZZVGY-UHFFFAOYSA-N
XLogP0.96
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.10
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate?
The IUPAC name of propan-2-yl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate (CID 66310606) is propan-2-yl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate.
What is the SMILES notation for propan-2-yl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate?
The canonical SMILES for propan-2-yl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate is CC(C)OC(=O)Cn1cncc(Br)c1=O.
What is the InChIKey of propan-2-yl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate?
The InChIKey is TWSKTJVIFZZVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O3/c1-6(2)15-8(13)4-12-5-11-3-7(10)9(12)14/h3,5-6H,4H2,1-2H3.
What are the key properties of propan-2-yl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate?
propan-2-yl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate has a molecular weight of 275.10 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(5-bromo-6-oxopyrimidin-1-yl)acetate is sourced from PubChem (CID 66310606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).