3-[2-[(2-oxo-1H-pyrimidin-5-yl)amino]phenyl]propanoic acid

C13H13N3O3 — CID 115055283

IUPAC3-[2-[(2-oxo-1H-pyrimidin-5-yl)amino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1Nc1cnc(=O)[nH]c1
InChIInChI=1S/C13H13N3O3/c17-12(18)6-5-9-3-1-2-4-11(9)16-10-7-14-13(19)15-8-10/h1-4,7-8,16H,5-6H2,(H,17,18)(H,14,15,19)
InChIKeyYEGOHQJVQOKXMO-UHFFFAOYSA-N
MW259.27 g/mol
LogP1.53
Rot. Bonds5

About 3-[2-[(2-oxo-1H-pyrimidin-5-yl)amino]phenyl]propanoic acid

3-[2-[(2-oxo-1H-pyrimidin-5-yl)amino]phenyl]propanoic acid (PubChem CID 115055283) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is 3-[2-[(2-oxo-1H-pyrimidin-5-yl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(2-oxo-1H-pyrimidin-5-yl)amino]phenyl]propanoic acid
PubChem CID115055283
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC Name3-[2-[(2-oxo-1H-pyrimidin-5-yl)amino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1Nc1cnc(=O)[nH]c1
InChIInChI=1S/C13H13N3O3/c17-12(18)6-5-9-3-1-2-4-11(9)16-10-7-14-13(19)15-8-10/h1-4,7-8,16H,5-6H2,(H,17,18)(H,14,15,19)
InChIKeyYEGOHQJVQOKXMO-UHFFFAOYSA-N
XLogP1.53
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[2-[(2-oxo-1H-pyrimidin-5-yl)amino]phenyl]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

Related Compounds

3-[2-[(2-aminopyrimidin-5-yl)amino]phenyl]propanoic acid
CID 115055282
2-[(2-oxo-1H-pyrimidin-5-yl)amino]benzoic acid
CID 115038092
3-[2-[(2-oxo-1H-pyridine-3-carbonyl)amino]phenyl]propanoic acid
CID 107272339
5-(4-aminoanilino)-1H-pyrimidin-2-one
CID 115022517
3-[2-(pyridine-3-carbonylamino)phenyl]propanoic acid
CID 107272327
3-[2-(pyridine-4-carbonylamino)phenyl]propanoic acid
CID 107272370
3-[2-(cyclobutylcarbamoylamino)phenyl]propanoic acid
CID 107272559
3-[2-[(3-hydroxypyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 107272392
3-[2-(tert-butylsulfonylamino)phenyl]propanoic acid
CID 107272629
N-(2-ethylphenyl)-1H-pyrazol-4-amine
CID 125449698
3-[2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]phenyl]propanoic acid
CID 107273501
3-[2-(1,3-thiazol-2-ylmethylcarbamoylamino)phenyl]propanoic acid
CID 107274047

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-oxo-1H-pyrimidin-5-yl)amino]phenyl]propanoic acid?
The IUPAC name of 3-[2-[(2-oxo-1H-pyrimidin-5-yl)amino]phenyl]propanoic acid (CID 115055283) is 3-[2-[(2-oxo-1H-pyrimidin-5-yl)amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[(2-oxo-1H-pyrimidin-5-yl)amino]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[(2-oxo-1H-pyrimidin-5-yl)amino]phenyl]propanoic acid is O=C(O)CCc1ccccc1Nc1cnc(=O)[nH]c1.
What is the InChIKey of 3-[2-[(2-oxo-1H-pyrimidin-5-yl)amino]phenyl]propanoic acid?
The InChIKey is YEGOHQJVQOKXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c17-12(18)6-5-9-3-1-2-4-11(9)16-10-7-14-13(19)15-8-10/h1-4,7-8,16H,5-6H2,(H,17,18)(H,14,15,19).
What are the key properties of 3-[2-[(2-oxo-1H-pyrimidin-5-yl)amino]phenyl]propanoic acid?
3-[2-[(2-oxo-1H-pyrimidin-5-yl)amino]phenyl]propanoic acid has a molecular weight of 259.27 g/mol, XLogP of 1.53, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-oxo-1H-pyrimidin-5-yl)amino]phenyl]propanoic acid is sourced from PubChem (CID 115055283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).