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

C18H15BrN2O4 — CID 7853383

IUPAC(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-methylphenoxy)acetate
SMILESCc1cccc(OCC(=O)OCc2cc(=O)n3cc(Br)ccc3n2)c1
InChIInChI=1S/C18H15BrN2O4/c1-12-3-2-4-15(7-12)24-11-18(23)25-10-14-8-17(22)21-9-13(19)5-6-16(21)20-14/h2-9H,10-11H2,1H3
InChIKeyNEEVFEYFFRXBAA-UHFFFAOYSA-N
MW403.23 g/mol
LogP2.89
Rot. Bonds5

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

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-methylphenoxy)acetate (PubChem CID 7853383) 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 2-(3-methylphenoxy)acetate.

Molecular Properties

Compound Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-methylphenoxy)acetate
PubChem CID7853383
Molecular FormulaC18H15BrN2O4
Molecular Weight403.23 g/mol
Exact Mass402.02
IUPAC Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-methylphenoxy)acetate
SMILESCc1cccc(OCC(=O)OCc2cc(=O)n3cc(Br)ccc3n2)c1
InChIInChI=1S/C18H15BrN2O4/c1-12-3-2-4-15(7-12)24-11-18(23)25-10-14-8-17(22)21-9-13(19)5-6-16(21)20-14/h2-9H,10-11H2,1H3
InChIKeyNEEVFEYFFRXBAA-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(4-ethylphenoxy)acetate
CID 42971827
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[3-(trifluoromethyl)phenoxy]acetate
CID 8521107
(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 2-hydroxy-4-methylbenzoate
CID 2629506
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-naphthalen-2-ylsulfanylacetate
CID 3903979
(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-fluorobenzoate
CID 2715433
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl cyclopropanecarboxylate
CID 7863227
4-bromo-N-[3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]benzamide
CID 50802572
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methyl-3-[(3-methylphenyl)sulfamoyl]benzoate
CID 16530600
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-cyclohexylpropanoate
CID 8815652
1-(3,5-dimethylphenyl)-3-[3-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea
CID 46356601

Frequently Asked Questions

What is the IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-methylphenoxy)acetate?
The IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-methylphenoxy)acetate (CID 7853383) is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-methylphenoxy)acetate.
What is the SMILES notation for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-methylphenoxy)acetate?
The canonical SMILES for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-methylphenoxy)acetate is Cc1cccc(OCC(=O)OCc2cc(=O)n3cc(Br)ccc3n2)c1.
What is the InChIKey of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-methylphenoxy)acetate?
The InChIKey is NEEVFEYFFRXBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O4/c1-12-3-2-4-15(7-12)24-11-18(23)25-10-14-8-17(22)21-9-13(19)5-6-16(21)20-14/h2-9H,10-11H2,1H3.
What are the key properties of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-methylphenoxy)acetate?
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(3-methylphenoxy)acetate has a molecular weight of 403.23 g/mol, XLogP of 2.89, 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-(3-methylphenoxy)acetate is sourced from PubChem (CID 7853383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).