(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-fluoro-4-methoxybenzoate

C17H12BrFN2O4 — CID 7991486

IUPAC(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)cc1F
InChIInChI=1S/C17H12BrFN2O4/c1-24-14-4-2-10(6-13(14)19)17(23)25-9-12-7-16(22)21-8-11(18)3-5-15(21)20-12/h2-8H,9H2,1H3
InChIKeyLWKWBNSLVNYQLO-UHFFFAOYSA-N
MW407.20 g/mol
LogP2.96
Rot. Bonds4

About (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-fluoro-4-methoxybenzoate

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-fluoro-4-methoxybenzoate (PubChem CID 7991486) has the molecular formula C17H12BrFN2O4 and a molecular weight of 407.20 g/mol. Its IUPAC name is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-fluoro-4-methoxybenzoate
PubChem CID7991486
Molecular FormulaC17H12BrFN2O4
Molecular Weight407.20 g/mol
Exact Mass406.00
IUPAC Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)cc1F
InChIInChI=1S/C17H12BrFN2O4/c1-24-14-4-2-10(6-13(14)19)17(23)25-9-12-7-16(22)21-8-11(18)3-5-15(21)20-12/h2-8H,9H2,1H3
InChIKeyLWKWBNSLVNYQLO-UHFFFAOYSA-N
XLogP2.96
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.20
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-fluoro-4-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-fluoro-4-methoxybenzoate?
The IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-fluoro-4-methoxybenzoate (CID 7991486) is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-fluoro-4-methoxybenzoate.
What is the SMILES notation for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-fluoro-4-methoxybenzoate?
The canonical SMILES for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-fluoro-4-methoxybenzoate is COc1ccc(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)cc1F.
What is the InChIKey of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-fluoro-4-methoxybenzoate?
The InChIKey is LWKWBNSLVNYQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrFN2O4/c1-24-14-4-2-10(6-13(14)19)17(23)25-9-12-7-16(22)21-8-11(18)3-5-15(21)20-12/h2-8H,9H2,1H3.
What are the key properties of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-fluoro-4-methoxybenzoate?
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-fluoro-4-methoxybenzoate has a molecular weight of 407.20 g/mol, XLogP of 2.96, 4 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 3-fluoro-4-methoxybenzoate is sourced from PubChem (CID 7991486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).