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

C19H17BrN2O4 — CID 2088251

IUPAC(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-ethoxyphenyl)acetate
SMILESCCOc1ccc(CC(=O)OCc2cc(=O)n3cc(Br)ccc3n2)cc1
InChIInChI=1S/C19H17BrN2O4/c1-2-25-16-6-3-13(4-7-16)9-19(24)26-12-15-10-18(23)22-11-14(20)5-8-17(22)21-15/h3-8,10-11H,2,9,12H2,1H3
InChIKeyJZZOEKAPELYIJQ-UHFFFAOYSA-N
MW417.26 g/mol
LogP3.14
Rot. Bonds6

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

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-ethoxyphenyl)acetate (PubChem CID 2088251) has the molecular formula C19H17BrN2O4 and a molecular weight of 417.26 g/mol. Its IUPAC name is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-ethoxyphenyl)acetate.

Molecular Properties

Compound Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-ethoxyphenyl)acetate
PubChem CID2088251
Molecular FormulaC19H17BrN2O4
Molecular Weight417.26 g/mol
Exact Mass416.04
IUPAC Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-ethoxyphenyl)acetate
SMILESCCOc1ccc(CC(=O)OCc2cc(=O)n3cc(Br)ccc3n2)cc1
InChIInChI=1S/C19H17BrN2O4/c1-2-25-16-6-3-13(4-7-16)9-19(24)26-12-15-10-18(23)22-11-14(20)5-8-17(22)21-15/h3-8,10-11H,2,9,12H2,1H3
InChIKeyJZZOEKAPELYIJQ-UHFFFAOYSA-N
XLogP3.14
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 53.14
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-(4-ethoxyphenyl)acetate?
The IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-ethoxyphenyl)acetate (CID 2088251) is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-ethoxyphenyl)acetate.
What is the SMILES notation for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-ethoxyphenyl)acetate?
The canonical SMILES for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-ethoxyphenyl)acetate is CCOc1ccc(CC(=O)OCc2cc(=O)n3cc(Br)ccc3n2)cc1.
What is the InChIKey of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-ethoxyphenyl)acetate?
The InChIKey is JZZOEKAPELYIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O4/c1-2-25-16-6-3-13(4-7-16)9-19(24)26-12-15-10-18(23)22-11-14(20)5-8-17(22)21-15/h3-8,10-11H,2,9,12H2,1H3.
What are the key properties of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-ethoxyphenyl)acetate?
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-ethoxyphenyl)acetate has a molecular weight of 417.26 g/mol, XLogP of 3.14, 6 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-(4-ethoxyphenyl)acetate is sourced from PubChem (CID 2088251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).