(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,6-difluorobenzoate

C16H9BrF2N2O3 — CID 2645618

IUPAC(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,6-difluorobenzoate
SMILESO=C(OCc1cc(=O)n2cc(Br)ccc2n1)c1c(F)cccc1F
InChIInChI=1S/C16H9BrF2N2O3/c17-9-4-5-13-20-10(6-14(22)21(13)7-9)8-24-16(23)15-11(18)2-1-3-12(15)19/h1-7H,8H2
InChIKeyBXUKPHFSGRFTRD-UHFFFAOYSA-N
MW395.16 g/mol
LogP3.09
Rot. Bonds3

About (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,6-difluorobenzoate

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,6-difluorobenzoate (PubChem CID 2645618) has the molecular formula C16H9BrF2N2O3 and a molecular weight of 395.16 g/mol. Its IUPAC name is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,6-difluorobenzoate.

Molecular Properties

Compound Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,6-difluorobenzoate
PubChem CID2645618
Molecular FormulaC16H9BrF2N2O3
Molecular Weight395.16 g/mol
Exact Mass393.98
IUPAC Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,6-difluorobenzoate
SMILESO=C(OCc1cc(=O)n2cc(Br)ccc2n1)c1c(F)cccc1F
InChIInChI=1S/C16H9BrF2N2O3/c17-9-4-5-13-20-10(6-14(22)21(13)7-9)8-24-16(23)15-11(18)2-1-3-12(15)19/h1-7H,8H2
InChIKeyBXUKPHFSGRFTRD-UHFFFAOYSA-N
XLogP3.09
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.16
LogP ≤ 53.09
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 2,6-difluorobenzoate?
The IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,6-difluorobenzoate (CID 2645618) is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,6-difluorobenzoate.
What is the SMILES notation for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,6-difluorobenzoate?
The canonical SMILES for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,6-difluorobenzoate is O=C(OCc1cc(=O)n2cc(Br)ccc2n1)c1c(F)cccc1F.
What is the InChIKey of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,6-difluorobenzoate?
The InChIKey is BXUKPHFSGRFTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrF2N2O3/c17-9-4-5-13-20-10(6-14(22)21(13)7-9)8-24-16(23)15-11(18)2-1-3-12(15)19/h1-7H,8H2.
What are the key properties of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,6-difluorobenzoate?
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,6-difluorobenzoate has a molecular weight of 395.16 g/mol, XLogP of 3.09, 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 2,6-difluorobenzoate is sourced from PubChem (CID 2645618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).