methyl 2-[5-(bromomethyl)-2,4-dioxo-3-propan-2-ylpyrimidin-1-yl]acetate

C11H15BrN2O4 — CID 141498816

IUPACmethyl 2-[5-(bromomethyl)-2,4-dioxo-3-propan-2-ylpyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1cc(CBr)c(=O)n(C(C)C)c1=O
InChIInChI=1S/C11H15BrN2O4/c1-7(2)14-10(16)8(4-12)5-13(11(14)17)6-9(15)18-3/h5,7H,4,6H2,1-3H3
InChIKeyBAXKAJWKUKDMEG-UHFFFAOYSA-N
MW319.16 g/mol
LogP0.66
Rot. Bonds4

About methyl 2-[5-(bromomethyl)-2,4-dioxo-3-propan-2-ylpyrimidin-1-yl]acetate

methyl 2-[5-(bromomethyl)-2,4-dioxo-3-propan-2-ylpyrimidin-1-yl]acetate (PubChem CID 141498816) has the molecular formula C11H15BrN2O4 and a molecular weight of 319.16 g/mol. Its IUPAC name is methyl 2-[5-(bromomethyl)-2,4-dioxo-3-propan-2-ylpyrimidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(bromomethyl)-2,4-dioxo-3-propan-2-ylpyrimidin-1-yl]acetate
PubChem CID141498816
Molecular FormulaC11H15BrN2O4
Molecular Weight319.16 g/mol
Exact Mass318.02
IUPAC Namemethyl 2-[5-(bromomethyl)-2,4-dioxo-3-propan-2-ylpyrimidin-1-yl]acetate
SMILESCOC(=O)Cn1cc(CBr)c(=O)n(C(C)C)c1=O
InChIInChI=1S/C11H15BrN2O4/c1-7(2)14-10(16)8(4-12)5-13(11(14)17)6-9(15)18-3/h5,7H,4,6H2,1-3H3
InChIKeyBAXKAJWKUKDMEG-UHFFFAOYSA-N
XLogP0.66
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[5-bromo-3-[(2R)-1-methoxypropan-2-yl]-2,4-dioxopyrimidin-1-yl]acetate
CID 141498845
methyl 2-[5-bromo-3-(2-methoxyethyl)-2,4-dioxopyrimidin-1-yl]acetate
CID 141498859
methyl 2-[5-bromo-3-(2-methylsulfanylethyl)-2,4-dioxopyrimidin-1-yl]acetate
CID 141498875
methyl 2-[5-(2-chloro-3-fluorophenyl)-3-[(2S)-1-methylsulfanylpropan-2-yl]-2,4-dioxopyrimidin-1-yl]acetate
CID 141498798
methyl 2-[3-(2-aminopropyl)indol-1-yl]acetate
CID 170891361
3-(bromomethyl)-6-methyl-1-propan-2-ylpyridin-2-one
CID 82525286
methyl 2-[5-methyl-3-(2-methylsulfonylethyl)-2,4-dioxopyrimidin-1-yl]acetate
CID 141498865
methyl 2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetate
CID 6472299
2-[5-bromo-2,4-dioxo-3-(1-oxopropan-2-yl)pyrimidin-1-yl]acetic acid
CID 146521317
methyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate
CID 3757668
methyl 2-(4-methyl-2-oxo-1-pyridinyl)acetate
CID 59562280
methyl 2-(5-methoxy-2-oxo-1-pyridinyl)acetate
CID 165131409

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(bromomethyl)-2,4-dioxo-3-propan-2-ylpyrimidin-1-yl]acetate?
The IUPAC name of methyl 2-[5-(bromomethyl)-2,4-dioxo-3-propan-2-ylpyrimidin-1-yl]acetate (CID 141498816) is methyl 2-[5-(bromomethyl)-2,4-dioxo-3-propan-2-ylpyrimidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-(bromomethyl)-2,4-dioxo-3-propan-2-ylpyrimidin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-(bromomethyl)-2,4-dioxo-3-propan-2-ylpyrimidin-1-yl]acetate is COC(=O)Cn1cc(CBr)c(=O)n(C(C)C)c1=O.
What is the InChIKey of methyl 2-[5-(bromomethyl)-2,4-dioxo-3-propan-2-ylpyrimidin-1-yl]acetate?
The InChIKey is BAXKAJWKUKDMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O4/c1-7(2)14-10(16)8(4-12)5-13(11(14)17)6-9(15)18-3/h5,7H,4,6H2,1-3H3.
What are the key properties of methyl 2-[5-(bromomethyl)-2,4-dioxo-3-propan-2-ylpyrimidin-1-yl]acetate?
methyl 2-[5-(bromomethyl)-2,4-dioxo-3-propan-2-ylpyrimidin-1-yl]acetate has a molecular weight of 319.16 g/mol, XLogP of 0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(bromomethyl)-2,4-dioxo-3-propan-2-ylpyrimidin-1-yl]acetate is sourced from PubChem (CID 141498816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).