(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-ethyl-3-methylquinoline-4-carboxylate

C22H18BrN3O3 — CID 2715449

IUPAC(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-ethyl-3-methylquinoline-4-carboxylate
SMILESCCc1nc2ccccc2c(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)c1C
InChIInChI=1S/C22H18BrN3O3/c1-3-17-13(2)21(16-6-4-5-7-18(16)25-17)22(28)29-12-15-10-20(27)26-11-14(23)8-9-19(26)24-15/h4-11H,3,12H2,1-2H3
InChIKeyVAXNJGBBURAUGJ-UHFFFAOYSA-N
MW452.31 g/mol
LogP4.23
Rot. Bonds4

About (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-ethyl-3-methylquinoline-4-carboxylate

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-ethyl-3-methylquinoline-4-carboxylate (PubChem CID 2715449) has the molecular formula C22H18BrN3O3 and a molecular weight of 452.31 g/mol. Its IUPAC name is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-ethyl-3-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-ethyl-3-methylquinoline-4-carboxylate
PubChem CID2715449
Molecular FormulaC22H18BrN3O3
Molecular Weight452.31 g/mol
Exact Mass451.05
IUPAC Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-ethyl-3-methylquinoline-4-carboxylate
SMILESCCc1nc2ccccc2c(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)c1C
InChIInChI=1S/C22H18BrN3O3/c1-3-17-13(2)21(16-6-4-5-7-18(16)25-17)22(28)29-12-15-10-20(27)26-11-14(23)8-9-19(26)24-15/h4-11H,3,12H2,1-2H3
InChIKeyVAXNJGBBURAUGJ-UHFFFAOYSA-N
XLogP4.23
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.31
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 2479490
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 47004096
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 2662972
(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 2-hydroxy-4-methylbenzoate
CID 2629506
(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-(methoxymethyl)benzoate
CID 7587753
(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-propan-2-ylquinoline-4-carboxylate
CID 51210301
(4,5-dimethoxy-2-methylphenyl)methyl 2-ethyl-3-methylquinoline-4-carboxylate
CID 7847126
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl cyclopropanecarboxylate
CID 7863227
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-5-methoxybenzoate
CID 7429726

Frequently Asked Questions

What is the IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-ethyl-3-methylquinoline-4-carboxylate?
The IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-ethyl-3-methylquinoline-4-carboxylate (CID 2715449) is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-ethyl-3-methylquinoline-4-carboxylate.
What is the SMILES notation for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-ethyl-3-methylquinoline-4-carboxylate?
The canonical SMILES for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-ethyl-3-methylquinoline-4-carboxylate is CCc1nc2ccccc2c(C(=O)OCc2cc(=O)n3cc(Br)ccc3n2)c1C.
What is the InChIKey of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-ethyl-3-methylquinoline-4-carboxylate?
The InChIKey is VAXNJGBBURAUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O3/c1-3-17-13(2)21(16-6-4-5-7-18(16)25-17)22(28)29-12-15-10-20(27)26-11-14(23)8-9-19(26)24-15/h4-11H,3,12H2,1-2H3.
What are the key properties of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-ethyl-3-methylquinoline-4-carboxylate?
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-ethyl-3-methylquinoline-4-carboxylate has a molecular weight of 452.31 g/mol, XLogP of 4.23, 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-ethyl-3-methylquinoline-4-carboxylate is sourced from PubChem (CID 2715449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).