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

C17H11BrF2N2O4 — CID 2485013

IUPAC(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(difluoromethoxy)benzoate
SMILESO=C(OCc1cc(=O)n2cc(Br)ccc2n1)c1ccccc1OC(F)F
InChIInChI=1S/C17H11BrF2N2O4/c18-10-5-6-14-21-11(7-15(23)22(14)8-10)9-25-16(24)12-3-1-2-4-13(12)26-17(19)20/h1-8,17H,9H2
InChIKeyNYZKPYLYDKYQIW-UHFFFAOYSA-N
MW425.19 g/mol
LogP3.42
Rot. Bonds5

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

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(difluoromethoxy)benzoate (PubChem CID 2485013) has the molecular formula C17H11BrF2N2O4 and a molecular weight of 425.19 g/mol. Its IUPAC name is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(difluoromethoxy)benzoate
PubChem CID2485013
Molecular FormulaC17H11BrF2N2O4
Molecular Weight425.19 g/mol
Exact Mass423.99
IUPAC Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(difluoromethoxy)benzoate
SMILESO=C(OCc1cc(=O)n2cc(Br)ccc2n1)c1ccccc1OC(F)F
InChIInChI=1S/C17H11BrF2N2O4/c18-10-5-6-14-21-11(7-15(23)22(14)8-10)9-25-16(24)12-3-1-2-4-13(12)26-17(19)20/h1-8,17H,9H2
InChIKeyNYZKPYLYDKYQIW-UHFFFAOYSA-N
XLogP3.42
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.19
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-(difluoromethoxy)benzoate?
The IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(difluoromethoxy)benzoate (CID 2485013) is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(difluoromethoxy)benzoate.
What is the SMILES notation for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(difluoromethoxy)benzoate?
The canonical SMILES for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(difluoromethoxy)benzoate is O=C(OCc1cc(=O)n2cc(Br)ccc2n1)c1ccccc1OC(F)F.
What is the InChIKey of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(difluoromethoxy)benzoate?
The InChIKey is NYZKPYLYDKYQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrF2N2O4/c18-10-5-6-14-21-11(7-15(23)22(14)8-10)9-25-16(24)12-3-1-2-4-13(12)26-17(19)20/h1-8,17H,9H2.
What are the key properties of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(difluoromethoxy)benzoate?
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(difluoromethoxy)benzoate has a molecular weight of 425.19 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(difluoromethoxy)benzoate is sourced from PubChem (CID 2485013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).