(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate

C21H19BrN2O5 — CID 46610332

IUPAC(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate
SMILESCOc1ccc(Br)cc1C(=O)CCC(=O)OCc1cc(=O)n2ccc(C)cc2n1
InChIInChI=1S/C21H19BrN2O5/c1-13-7-8-24-19(9-13)23-15(11-20(24)26)12-29-21(27)6-4-17(25)16-10-14(22)3-5-18(16)28-2/h3,5,7-11H,4,6,12H2,1-2H3
InChIKeyNJHODVBQFMVVBH-UHFFFAOYSA-N
MW459.30 g/mol
LogP3.48
Rot. Bonds7

About (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate

(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate (PubChem CID 46610332) has the molecular formula C21H19BrN2O5 and a molecular weight of 459.30 g/mol. Its IUPAC name is (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate
PubChem CID46610332
Molecular FormulaC21H19BrN2O5
Molecular Weight459.30 g/mol
Exact Mass458.05
IUPAC Name(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate
SMILESCOc1ccc(Br)cc1C(=O)CCC(=O)OCc1cc(=O)n2ccc(C)cc2n1
InChIInChI=1S/C21H19BrN2O5/c1-13-7-8-24-19(9-13)23-15(11-20(24)26)12-29-21(27)6-4-17(25)16-10-14(22)3-5-18(16)28-2/h3,5,7-11H,4,6,12H2,1-2H3
InChIKeyNJHODVBQFMVVBH-UHFFFAOYSA-N
XLogP3.48
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.30
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate with MolForge

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Related Compounds

(5-methyl-1,2-oxazol-3-yl)methyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate
CID 46821582
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylbenzoate
CID 166189496
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-5-methylbenzoate
CID 18089260
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 46646535
methyl 4-methoxy-2-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]benzoate
CID 16545427
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(1,3-benzothiazol-2-yl)butanoate
CID 46610387
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-4-methylbenzoate
CID 2629506
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(2-methoxyphenoxy)propanoate
CID 42915178
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-oxo-4-phenylbutanoate
CID 45352057
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-hydroxy-4-methylbenzoate
CID 46660764
methyl 3-[[4-(5-bromo-2-methoxyphenyl)-4-oxobutanoyl]oxymethyl]benzoate
CID 42981596
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-butoxy-3-ethoxybenzoate
CID 43033376

Frequently Asked Questions

What is the IUPAC name of (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate?
The IUPAC name of (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate (CID 46610332) is (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate.
What is the SMILES notation for (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate?
The canonical SMILES for (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate is COc1ccc(Br)cc1C(=O)CCC(=O)OCc1cc(=O)n2ccc(C)cc2n1.
What is the InChIKey of (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate?
The InChIKey is NJHODVBQFMVVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O5/c1-13-7-8-24-19(9-13)23-15(11-20(24)26)12-29-21(27)6-4-17(25)16-10-14(22)3-5-18(16)28-2/h3,5,7-11H,4,6,12H2,1-2H3.
What are the key properties of (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate?
(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate has a molecular weight of 459.30 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(5-bromo-2-methoxyphenyl)-4-oxobutanoate is sourced from PubChem (CID 46610332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).