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

C18H15BrN2O4 — CID 7587753

IUPAC(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(methoxymethyl)benzoate
SMILESCOCc1ccc(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)cc1
InChIInChI=1S/C18H15BrN2O4/c1-24-10-12-2-4-13(5-3-12)18(23)25-11-15-8-17(22)21-9-14(19)6-7-16(21)20-15/h2-9H,10-11H2,1H3
InChIKeyCJRRHULPHWABJJ-UHFFFAOYSA-N
MW403.23 g/mol
LogP2.96
Rot. Bonds5

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

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(methoxymethyl)benzoate (PubChem CID 7587753) has the molecular formula C18H15BrN2O4 and a molecular weight of 403.23 g/mol. Its IUPAC name is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(methoxymethyl)benzoate.

Molecular Properties

Compound Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(methoxymethyl)benzoate
PubChem CID7587753
Molecular FormulaC18H15BrN2O4
Molecular Weight403.23 g/mol
Exact Mass402.02
IUPAC Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(methoxymethyl)benzoate
SMILESCOCc1ccc(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)cc1
InChIInChI=1S/C18H15BrN2O4/c1-24-10-12-2-4-13(5-3-12)18(23)25-11-15-8-17(22)21-9-14(19)6-7-16(21)20-15/h2-9H,10-11H2,1H3
InChIKeyCJRRHULPHWABJJ-UHFFFAOYSA-N
XLogP2.96
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.23
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(methoxymethyl)benzoate
CID 7680253
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 6-methylpyridine-3-carboxylate
CID 47018900
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-methoxy-4-propoxybenzoate
CID 4787099
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 16522013
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-methoxyphenyl)acetate
CID 8011323
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-fluorobenzoate
CID 2715433
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-[(2-methoxyphenyl)-methylsulfamoyl]benzoate
CID 2102229
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-5-methoxybenzoate
CID 7429726
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-ethylphenoxy)acetate
CID 42971827
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chlorobenzoate
CID 18199886
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(methoxymethyl)benzoate
CID 7587802
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-4-methylbenzoate
CID 2629506

Frequently Asked Questions

What is the IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(methoxymethyl)benzoate?
The IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(methoxymethyl)benzoate (CID 7587753) is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(methoxymethyl)benzoate.
What is the SMILES notation for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(methoxymethyl)benzoate?
The canonical SMILES for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(methoxymethyl)benzoate is COCc1ccc(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)cc1.
What is the InChIKey of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(methoxymethyl)benzoate?
The InChIKey is CJRRHULPHWABJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O4/c1-24-10-12-2-4-13(5-3-12)18(23)25-11-15-8-17(22)21-9-14(19)6-7-16(21)20-15/h2-9H,10-11H2,1H3.
What are the key properties of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(methoxymethyl)benzoate?
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(methoxymethyl)benzoate has a molecular weight of 403.23 g/mol, XLogP of 2.96, 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 4-(methoxymethyl)benzoate is sourced from PubChem (CID 7587753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).