2-chloro-3-(4-methyl-2-oxopyrimidin-1-yl)propanoic acid

C8H9ClN2O3 — CID 130485272

IUPAC2-chloro-3-(4-methyl-2-oxopyrimidin-1-yl)propanoic acid
SMILESCc1ccn(CC(Cl)C(=O)O)c(=O)n1
InChIInChI=1S/C8H9ClN2O3/c1-5-2-3-11(8(14)10-5)4-6(9)7(12)13/h2-3,6H,4H2,1H3,(H,12,13)
InChIKeyMGQVWITUKVVFBY-UHFFFAOYSA-N
MW216.62 g/mol
LogP0.24
Rot. Bonds3

About 2-chloro-3-(4-methyl-2-oxopyrimidin-1-yl)propanoic acid

2-chloro-3-(4-methyl-2-oxopyrimidin-1-yl)propanoic acid (PubChem CID 130485272) has the molecular formula C8H9ClN2O3 and a molecular weight of 216.62 g/mol. Its IUPAC name is 2-chloro-3-(4-methyl-2-oxopyrimidin-1-yl)propanoic acid.

Molecular Properties

Compound Name2-chloro-3-(4-methyl-2-oxopyrimidin-1-yl)propanoic acid
PubChem CID130485272
Molecular FormulaC8H9ClN2O3
Molecular Weight216.62 g/mol
Exact Mass216.03
IUPAC Name2-chloro-3-(4-methyl-2-oxopyrimidin-1-yl)propanoic acid
SMILESCc1ccn(CC(Cl)C(=O)O)c(=O)n1
InChIInChI=1S/C8H9ClN2O3/c1-5-2-3-11(8(14)10-5)4-6(9)7(12)13/h2-3,6H,4H2,1H3,(H,12,13)
InChIKeyMGQVWITUKVVFBY-UHFFFAOYSA-N
XLogP0.24
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.62
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-chloro-3-(4-methyl-2-oxopyrimidin-1-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(4-methyl-2-oxopyrimidin-1-yl)propanoic acid?
The IUPAC name of 2-chloro-3-(4-methyl-2-oxopyrimidin-1-yl)propanoic acid (CID 130485272) is 2-chloro-3-(4-methyl-2-oxopyrimidin-1-yl)propanoic acid.
What is the SMILES notation for 2-chloro-3-(4-methyl-2-oxopyrimidin-1-yl)propanoic acid?
The canonical SMILES for 2-chloro-3-(4-methyl-2-oxopyrimidin-1-yl)propanoic acid is Cc1ccn(CC(Cl)C(=O)O)c(=O)n1.
What is the InChIKey of 2-chloro-3-(4-methyl-2-oxopyrimidin-1-yl)propanoic acid?
The InChIKey is MGQVWITUKVVFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O3/c1-5-2-3-11(8(14)10-5)4-6(9)7(12)13/h2-3,6H,4H2,1H3,(H,12,13).
What are the key properties of 2-chloro-3-(4-methyl-2-oxopyrimidin-1-yl)propanoic acid?
2-chloro-3-(4-methyl-2-oxopyrimidin-1-yl)propanoic acid has a molecular weight of 216.62 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(4-methyl-2-oxopyrimidin-1-yl)propanoic acid is sourced from PubChem (CID 130485272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).