3-[2-(4-fluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid

C14H13FN2O3 — CID 135973653

IUPAC3-[2-(4-fluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid
SMILESCc1nc(-c2ccc(F)cc2)[nH]c(=O)c1CCC(=O)O
InChIInChI=1S/C14H13FN2O3/c1-8-11(6-7-12(18)19)14(20)17-13(16-8)9-2-4-10(15)5-3-9/h2-5H,6-7H2,1H3,(H,18,19)(H,16,17,20)
InChIKeyJUJQCXSKKCPBIA-UHFFFAOYSA-N
MW276.27 g/mol
LogP1.90
Rot. Bonds4

About 3-[2-(4-fluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid

3-[2-(4-fluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid (PubChem CID 135973653) has the molecular formula C14H13FN2O3 and a molecular weight of 276.27 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid
PubChem CID135973653
Molecular FormulaC14H13FN2O3
Molecular Weight276.27 g/mol
Exact Mass276.09
IUPAC Name3-[2-(4-fluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid
SMILESCc1nc(-c2ccc(F)cc2)[nH]c(=O)c1CCC(=O)O
InChIInChI=1S/C14H13FN2O3/c1-8-11(6-7-12(18)19)14(20)17-13(16-8)9-2-4-10(15)5-3-9/h2-5H,6-7H2,1H3,(H,18,19)(H,16,17,20)
InChIKeyJUJQCXSKKCPBIA-UHFFFAOYSA-N
XLogP1.90
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[2-(4-fluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-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 3-[2-(4-fluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid?
The IUPAC name of 3-[2-(4-fluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid (CID 135973653) is 3-[2-(4-fluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-(4-fluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid?
The canonical SMILES for 3-[2-(4-fluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid is Cc1nc(-c2ccc(F)cc2)[nH]c(=O)c1CCC(=O)O.
What is the InChIKey of 3-[2-(4-fluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid?
The InChIKey is JUJQCXSKKCPBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3/c1-8-11(6-7-12(18)19)14(20)17-13(16-8)9-2-4-10(15)5-3-9/h2-5H,6-7H2,1H3,(H,18,19)(H,16,17,20).
What are the key properties of 3-[2-(4-fluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid?
3-[2-(4-fluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid has a molecular weight of 276.27 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 135973653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).