4-(5-bromo-6-oxopyrimidin-1-yl)-2-methylbut-2-enoic acid

C9H9BrN2O3 — CID 77120245

IUPAC4-(5-bromo-6-oxopyrimidin-1-yl)-2-methylbut-2-enoic acid
SMILESCC(=CCn1cncc(Br)c1=O)C(=O)O
InChIInChI=1S/C9H9BrN2O3/c1-6(9(14)15)2-3-12-5-11-4-7(10)8(12)13/h2,4-5H,3H2,1H3,(H,14,15)
InChIKeyKPFSVJAGKQVLCA-UHFFFAOYSA-N
MW273.09 g/mol
LogP1.04
Rot. Bonds3

About 4-(5-bromo-6-oxopyrimidin-1-yl)-2-methylbut-2-enoic acid

4-(5-bromo-6-oxopyrimidin-1-yl)-2-methylbut-2-enoic acid (PubChem CID 77120245) has the molecular formula C9H9BrN2O3 and a molecular weight of 273.09 g/mol. Its IUPAC name is 4-(5-bromo-6-oxopyrimidin-1-yl)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(5-bromo-6-oxopyrimidin-1-yl)-2-methylbut-2-enoic acid
PubChem CID77120245
Molecular FormulaC9H9BrN2O3
Molecular Weight273.09 g/mol
Exact Mass271.98
IUPAC Name4-(5-bromo-6-oxopyrimidin-1-yl)-2-methylbut-2-enoic acid
SMILESCC(=CCn1cncc(Br)c1=O)C(=O)O
InChIInChI=1S/C9H9BrN2O3/c1-6(9(14)15)2-3-12-5-11-4-7(10)8(12)13/h2,4-5H,3H2,1H3,(H,14,15)
InChIKeyKPFSVJAGKQVLCA-UHFFFAOYSA-N
XLogP1.04
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 ≤ 51.04
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 4-(5-bromo-6-oxopyrimidin-1-yl)-2-methylbut-2-enoic acid?
The IUPAC name of 4-(5-bromo-6-oxopyrimidin-1-yl)-2-methylbut-2-enoic acid (CID 77120245) is 4-(5-bromo-6-oxopyrimidin-1-yl)-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-(5-bromo-6-oxopyrimidin-1-yl)-2-methylbut-2-enoic acid?
The canonical SMILES for 4-(5-bromo-6-oxopyrimidin-1-yl)-2-methylbut-2-enoic acid is CC(=CCn1cncc(Br)c1=O)C(=O)O.
What is the InChIKey of 4-(5-bromo-6-oxopyrimidin-1-yl)-2-methylbut-2-enoic acid?
The InChIKey is KPFSVJAGKQVLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O3/c1-6(9(14)15)2-3-12-5-11-4-7(10)8(12)13/h2,4-5H,3H2,1H3,(H,14,15).
What are the key properties of 4-(5-bromo-6-oxopyrimidin-1-yl)-2-methylbut-2-enoic acid?
4-(5-bromo-6-oxopyrimidin-1-yl)-2-methylbut-2-enoic acid has a molecular weight of 273.09 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-6-oxopyrimidin-1-yl)-2-methylbut-2-enoic acid is sourced from PubChem (CID 77120245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).