methyl 2-bromo-3-(2,4-dimethyl-6-oxopyrimidin-1-yl)propanoate

C10H13BrN2O3 — CID 81098959

IUPACmethyl 2-bromo-3-(2,4-dimethyl-6-oxopyrimidin-1-yl)propanoate
SMILESCOC(=O)C(Br)Cn1c(C)nc(C)cc1=O
InChIInChI=1S/C10H13BrN2O3/c1-6-4-9(14)13(7(2)12-6)5-8(11)10(15)16-3/h4,8H,5H2,1-3H3
InChIKeyLRBBSWOQKZPUDZ-UHFFFAOYSA-N
MW289.13 g/mol
LogP0.80
Rot. Bonds3

About methyl 2-bromo-3-(2,4-dimethyl-6-oxopyrimidin-1-yl)propanoate

methyl 2-bromo-3-(2,4-dimethyl-6-oxopyrimidin-1-yl)propanoate (PubChem CID 81098959) has the molecular formula C10H13BrN2O3 and a molecular weight of 289.13 g/mol. Its IUPAC name is methyl 2-bromo-3-(2,4-dimethyl-6-oxopyrimidin-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-(2,4-dimethyl-6-oxopyrimidin-1-yl)propanoate
PubChem CID81098959
Molecular FormulaC10H13BrN2O3
Molecular Weight289.13 g/mol
Exact Mass288.01
IUPAC Namemethyl 2-bromo-3-(2,4-dimethyl-6-oxopyrimidin-1-yl)propanoate
SMILESCOC(=O)C(Br)Cn1c(C)nc(C)cc1=O
InChIInChI=1S/C10H13BrN2O3/c1-6-4-9(14)13(7(2)12-6)5-8(11)10(15)16-3/h4,8H,5H2,1-3H3
InChIKeyLRBBSWOQKZPUDZ-UHFFFAOYSA-N
XLogP0.80
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-(2,4-dimethyl-6-oxopyrimidin-1-yl)propanoate?
The IUPAC name of methyl 2-bromo-3-(2,4-dimethyl-6-oxopyrimidin-1-yl)propanoate (CID 81098959) is methyl 2-bromo-3-(2,4-dimethyl-6-oxopyrimidin-1-yl)propanoate.
What is the SMILES notation for methyl 2-bromo-3-(2,4-dimethyl-6-oxopyrimidin-1-yl)propanoate?
The canonical SMILES for methyl 2-bromo-3-(2,4-dimethyl-6-oxopyrimidin-1-yl)propanoate is COC(=O)C(Br)Cn1c(C)nc(C)cc1=O.
What is the InChIKey of methyl 2-bromo-3-(2,4-dimethyl-6-oxopyrimidin-1-yl)propanoate?
The InChIKey is LRBBSWOQKZPUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O3/c1-6-4-9(14)13(7(2)12-6)5-8(11)10(15)16-3/h4,8H,5H2,1-3H3.
What are the key properties of methyl 2-bromo-3-(2,4-dimethyl-6-oxopyrimidin-1-yl)propanoate?
methyl 2-bromo-3-(2,4-dimethyl-6-oxopyrimidin-1-yl)propanoate has a molecular weight of 289.13 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-(2,4-dimethyl-6-oxopyrimidin-1-yl)propanoate is sourced from PubChem (CID 81098959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).