3-methyl-2-(6-oxo-1H-pyrimidin-4-yl)butanoic acid

C9H12N2O3 — CID 135850721

IUPAC3-methyl-2-(6-oxo-1H-pyrimidin-4-yl)butanoic acid
SMILESCC(C)C(C(=O)O)c1cc(=O)[nH]cn1
InChIInChI=1S/C9H12N2O3/c1-5(2)8(9(13)14)6-3-7(12)11-4-10-6/h3-5,8H,1-2H3,(H,13,14)(H,10,11,12)
InChIKeyISLDQJOUGQHPJI-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.59
Rot. Bonds3

About 3-methyl-2-(6-oxo-1H-pyrimidin-4-yl)butanoic acid

3-methyl-2-(6-oxo-1H-pyrimidin-4-yl)butanoic acid (PubChem CID 135850721) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 3-methyl-2-(6-oxo-1H-pyrimidin-4-yl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(6-oxo-1H-pyrimidin-4-yl)butanoic acid
PubChem CID135850721
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name3-methyl-2-(6-oxo-1H-pyrimidin-4-yl)butanoic acid
SMILESCC(C)C(C(=O)O)c1cc(=O)[nH]cn1
InChIInChI=1S/C9H12N2O3/c1-5(2)8(9(13)14)6-3-7(12)11-4-10-6/h3-5,8H,1-2H3,(H,13,14)(H,10,11,12)
InChIKeyISLDQJOUGQHPJI-UHFFFAOYSA-N
XLogP0.59
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-methyl-2-(6-oxo-1H-pyrimidin-4-yl)butanoic 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 3-methyl-2-(6-oxo-1H-pyrimidin-4-yl)butanoic acid?
The IUPAC name of 3-methyl-2-(6-oxo-1H-pyrimidin-4-yl)butanoic acid (CID 135850721) is 3-methyl-2-(6-oxo-1H-pyrimidin-4-yl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(6-oxo-1H-pyrimidin-4-yl)butanoic acid?
The canonical SMILES for 3-methyl-2-(6-oxo-1H-pyrimidin-4-yl)butanoic acid is CC(C)C(C(=O)O)c1cc(=O)[nH]cn1.
What is the InChIKey of 3-methyl-2-(6-oxo-1H-pyrimidin-4-yl)butanoic acid?
The InChIKey is ISLDQJOUGQHPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-5(2)8(9(13)14)6-3-7(12)11-4-10-6/h3-5,8H,1-2H3,(H,13,14)(H,10,11,12).
What are the key properties of 3-methyl-2-(6-oxo-1H-pyrimidin-4-yl)butanoic acid?
3-methyl-2-(6-oxo-1H-pyrimidin-4-yl)butanoic acid has a molecular weight of 196.21 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(6-oxo-1H-pyrimidin-4-yl)butanoic acid is sourced from PubChem (CID 135850721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).