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

C16H10BrFN2O3 — CID 2640342

IUPAC(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-fluorobenzoate
SMILESO=C(OCc1cc(=O)n2cc(Br)ccc2n1)c1ccc(F)cc1
InChIInChI=1S/C16H10BrFN2O3/c17-11-3-6-14-19-13(7-15(21)20(14)8-11)9-23-16(22)10-1-4-12(18)5-2-10/h1-8H,9H2
InChIKeyIXDHIJNIKJNRNQ-UHFFFAOYSA-N
MW377.17 g/mol
LogP2.95
Rot. Bonds3

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

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-fluorobenzoate (PubChem CID 2640342) 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 4-fluorobenzoate.

Molecular Properties

Compound Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-fluorobenzoate
PubChem CID2640342
Molecular FormulaC16H10BrFN2O3
Molecular Weight377.17 g/mol
Exact Mass375.99
IUPAC Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-fluorobenzoate
SMILESO=C(OCc1cc(=O)n2cc(Br)ccc2n1)c1ccc(F)cc1
InChIInChI=1S/C16H10BrFN2O3/c17-11-3-6-14-19-13(7-15(21)20(14)8-11)9-23-16(22)10-1-4-12(18)5-2-10/h1-8H,9H2
InChIKeyIXDHIJNIKJNRNQ-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 4-fluorobenzoate?
The IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-fluorobenzoate (CID 2640342) is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-fluorobenzoate.
What is the SMILES notation for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-fluorobenzoate?
The canonical SMILES for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-fluorobenzoate is O=C(OCc1cc(=O)n2cc(Br)ccc2n1)c1ccc(F)cc1.
What is the InChIKey of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-fluorobenzoate?
The InChIKey is IXDHIJNIKJNRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrFN2O3/c17-11-3-6-14-19-13(7-15(21)20(14)8-11)9-23-16(22)10-1-4-12(18)5-2-10/h1-8H,9H2.
What are the key properties of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-fluorobenzoate?
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-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 4-fluorobenzoate is sourced from PubChem (CID 2640342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).