2-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]prop-2-enoic acid

C9H9BrN2O3 — CID 66309854

IUPAC2-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]prop-2-enoic acid
SMILESC=C(Cn1c(C)ncc(Br)c1=O)C(=O)O
InChIInChI=1S/C9H9BrN2O3/c1-5(9(14)15)4-12-6(2)11-3-7(10)8(12)13/h3H,1,4H2,2H3,(H,14,15)
InChIKeyDDEHXJMJXLWTKP-UHFFFAOYSA-N
MW273.09 g/mol
LogP0.96
Rot. Bonds3

About 2-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]prop-2-enoic acid

2-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]prop-2-enoic acid (PubChem CID 66309854) has the molecular formula C9H9BrN2O3 and a molecular weight of 273.09 g/mol. Its IUPAC name is 2-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]prop-2-enoic acid
PubChem CID66309854
Molecular FormulaC9H9BrN2O3
Molecular Weight273.09 g/mol
Exact Mass271.98
IUPAC Name2-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]prop-2-enoic acid
SMILESC=C(Cn1c(C)ncc(Br)c1=O)C(=O)O
InChIInChI=1S/C9H9BrN2O3/c1-5(9(14)15)4-12-6(2)11-3-7(10)8(12)13/h3H,1,4H2,2H3,(H,14,15)
InChIKeyDDEHXJMJXLWTKP-UHFFFAOYSA-N
XLogP0.96
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.09
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]prop-2-enoic acid (CID 66309854) is 2-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]prop-2-enoic acid is C=C(Cn1c(C)ncc(Br)c1=O)C(=O)O.
What is the InChIKey of 2-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]prop-2-enoic acid?
The InChIKey is DDEHXJMJXLWTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O3/c1-5(9(14)15)4-12-6(2)11-3-7(10)8(12)13/h3H,1,4H2,2H3,(H,14,15).
What are the key properties of 2-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]prop-2-enoic acid?
2-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]prop-2-enoic acid has a molecular weight of 273.09 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]prop-2-enoic acid is sourced from PubChem (CID 66309854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).