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

C16H10BrFN2O3 — CID 2640549

IUPAC(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-fluorobenzoate
SMILESO=C(OCc1cc(=O)n2cc(Br)ccc2n1)c1ccccc1F
InChIInChI=1S/C16H10BrFN2O3/c17-10-5-6-14-19-11(7-15(21)20(14)8-10)9-23-16(22)12-3-1-2-4-13(12)18/h1-8H,9H2
InChIKeyXTGLJCPIVYUDCW-UHFFFAOYSA-N
MW377.17 g/mol
LogP2.95
Rot. Bonds3

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

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-fluorobenzoate (PubChem CID 2640549) has the molecular formula C16H10BrFN2O3 and a molecular weight of 377.17 g/mol. Its IUPAC name is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-fluorobenzoate.

Molecular Properties

Compound Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-fluorobenzoate
PubChem CID2640549
Molecular FormulaC16H10BrFN2O3
Molecular Weight377.17 g/mol
Exact Mass375.99
IUPAC Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-fluorobenzoate
SMILESO=C(OCc1cc(=O)n2cc(Br)ccc2n1)c1ccccc1F
InChIInChI=1S/C16H10BrFN2O3/c17-10-5-6-14-19-11(7-15(21)20(14)8-10)9-23-16(22)12-3-1-2-4-13(12)18/h1-8H,9H2
InChIKeyXTGLJCPIVYUDCW-UHFFFAOYSA-N
XLogP2.95
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.17
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-fluorobenzoate?
The IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-fluorobenzoate (CID 2640549) is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-fluorobenzoate.
What is the SMILES notation for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-fluorobenzoate?
The canonical SMILES for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-fluorobenzoate is O=C(OCc1cc(=O)n2cc(Br)ccc2n1)c1ccccc1F.
What is the InChIKey of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-fluorobenzoate?
The InChIKey is XTGLJCPIVYUDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrFN2O3/c17-10-5-6-14-19-11(7-15(21)20(14)8-10)9-23-16(22)12-3-1-2-4-13(12)18/h1-8H,9H2.
What are the key properties of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-fluorobenzoate?
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-fluorobenzoate has a molecular weight of 377.17 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-fluorobenzoate is sourced from PubChem (CID 2640549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).