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

C17H12BrFN2O4 — CID 8509211

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

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

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-fluoro-4-methoxybenzoate (PubChem CID 8509211) 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 2-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-fluoro-4-methoxybenzoate
PubChem CID8509211
Molecular FormulaC17H12BrFN2O4
Molecular Weight407.20 g/mol
Exact Mass406.00
IUPAC Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)c(F)c1
InChIInChI=1S/C17H12BrFN2O4/c1-24-12-3-4-13(14(19)7-12)17(23)25-9-11-6-16(22)21-8-10(18)2-5-15(21)20-11/h2-8H,9H2,1H3
InChIKeyDHFKHXROTHDNPN-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

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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-fluoro-4-methoxybenzoate?
The IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-fluoro-4-methoxybenzoate (CID 8509211) is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-fluoro-4-methoxybenzoate.
What is the SMILES notation for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-fluoro-4-methoxybenzoate?
The canonical SMILES for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-fluoro-4-methoxybenzoate is COc1ccc(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)c(F)c1.
What is the InChIKey of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-fluoro-4-methoxybenzoate?
The InChIKey is DHFKHXROTHDNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrFN2O4/c1-24-12-3-4-13(14(19)7-12)17(23)25-9-11-6-16(22)21-8-10(18)2-5-15(21)20-11/h2-8H,9H2,1H3.
What are the key properties of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-fluoro-4-methoxybenzoate?
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-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 2-fluoro-4-methoxybenzoate is sourced from PubChem (CID 8509211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).