(3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl acetate

C11H8BrFN2O3 — CID 66831396

IUPAC(3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl acetate
SMILESCC(=O)OCc1nc2ccc(F)cn2c(=O)c1Br
InChIInChI=1S/C11H8BrFN2O3/c1-6(16)18-5-8-10(12)11(17)15-4-7(13)2-3-9(15)14-8/h2-4H,5H2,1H3
InChIKeyWHTWBKZJQOCBTQ-UHFFFAOYSA-N
MW315.10 g/mol
LogP1.66
Rot. Bonds2

About (3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl acetate

(3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl acetate (PubChem CID 66831396) has the molecular formula C11H8BrFN2O3 and a molecular weight of 315.10 g/mol. Its IUPAC name is (3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl acetate.

Molecular Properties

Compound Name(3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl acetate
PubChem CID66831396
Molecular FormulaC11H8BrFN2O3
Molecular Weight315.10 g/mol
Exact Mass313.97
IUPAC Name(3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl acetate
SMILESCC(=O)OCc1nc2ccc(F)cn2c(=O)c1Br
InChIInChI=1S/C11H8BrFN2O3/c1-6(16)18-5-8-10(12)11(17)15-4-7(13)2-3-9(15)14-8/h2-4H,5H2,1H3
InChIKeyWHTWBKZJQOCBTQ-UHFFFAOYSA-N
XLogP1.66
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.10
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl acetate?
The IUPAC name of (3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl acetate (CID 66831396) is (3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl acetate.
What is the SMILES notation for (3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl acetate?
The canonical SMILES for (3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl acetate is CC(=O)OCc1nc2ccc(F)cn2c(=O)c1Br.
What is the InChIKey of (3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl acetate?
The InChIKey is WHTWBKZJQOCBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrFN2O3/c1-6(16)18-5-8-10(12)11(17)15-4-7(13)2-3-9(15)14-8/h2-4H,5H2,1H3.
What are the key properties of (3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl acetate?
(3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl acetate has a molecular weight of 315.10 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-7-fluoro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl acetate is sourced from PubChem (CID 66831396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).