3-[2-[(2-aminopyrimidin-5-yl)amino]phenyl]propanoic acid

C13H14N4O2 — CID 115055282

IUPAC3-[2-[(2-aminopyrimidin-5-yl)amino]phenyl]propanoic acid
SMILESNc1ncc(Nc2ccccc2CCC(=O)O)cn1
InChIInChI=1S/C13H14N4O2/c14-13-15-7-10(8-16-13)17-11-4-2-1-3-9(11)5-6-12(18)19/h1-4,7-8,17H,5-6H2,(H,18,19)(H2,14,15,16)
InChIKeyNPARTMJGSGPYHH-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.82
Rot. Bonds5

About 3-[2-[(2-aminopyrimidin-5-yl)amino]phenyl]propanoic acid

3-[2-[(2-aminopyrimidin-5-yl)amino]phenyl]propanoic acid (PubChem CID 115055282) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 3-[2-[(2-aminopyrimidin-5-yl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(2-aminopyrimidin-5-yl)amino]phenyl]propanoic acid
PubChem CID115055282
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name3-[2-[(2-aminopyrimidin-5-yl)amino]phenyl]propanoic acid
SMILESNc1ncc(Nc2ccccc2CCC(=O)O)cn1
InChIInChI=1S/C13H14N4O2/c14-13-15-7-10(8-16-13)17-11-4-2-1-3-9(11)5-6-12(18)19/h1-4,7-8,17H,5-6H2,(H,18,19)(H2,14,15,16)
InChIKeyNPARTMJGSGPYHH-UHFFFAOYSA-N
XLogP1.82
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[(2-oxo-1H-pyrimidin-5-yl)amino]phenyl]propanoic acid
CID 115055283
2-[4-[(2-aminopyrimidin-5-yl)amino]phenyl]acetic acid
CID 115055324
3-[2-[(3-amino-1H-1,2,4-triazole-5-carbonyl)amino]phenyl]propanoic acid
CID 107273501
3-[2-(pyridine-3-carbonylamino)phenyl]propanoic acid
CID 107272327
3-[2-(pyridine-4-carbonylamino)phenyl]propanoic acid
CID 107272370
3-[2-(5-aminopentanoylamino)phenyl]propanoic acid
CID 107273556
3-[2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]propanoic acid
CID 107273592
3-[2-(cyclobutylcarbamoylamino)phenyl]propanoic acid
CID 107272559
3-(2-amino-3-hydroxyphenyl)propanoic acid
CID 131073372
3-[2-[(3-hydroxypyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 107272392
3-[2-(tert-butylsulfonylamino)phenyl]propanoic acid
CID 107272629
3-[2-(1,3-thiazol-2-ylmethylcarbamoylamino)phenyl]propanoic acid
CID 107274047

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-aminopyrimidin-5-yl)amino]phenyl]propanoic acid?
The IUPAC name of 3-[2-[(2-aminopyrimidin-5-yl)amino]phenyl]propanoic acid (CID 115055282) is 3-[2-[(2-aminopyrimidin-5-yl)amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[(2-aminopyrimidin-5-yl)amino]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[(2-aminopyrimidin-5-yl)amino]phenyl]propanoic acid is Nc1ncc(Nc2ccccc2CCC(=O)O)cn1.
What is the InChIKey of 3-[2-[(2-aminopyrimidin-5-yl)amino]phenyl]propanoic acid?
The InChIKey is NPARTMJGSGPYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c14-13-15-7-10(8-16-13)17-11-4-2-1-3-9(11)5-6-12(18)19/h1-4,7-8,17H,5-6H2,(H,18,19)(H2,14,15,16).
What are the key properties of 3-[2-[(2-aminopyrimidin-5-yl)amino]phenyl]propanoic acid?
3-[2-[(2-aminopyrimidin-5-yl)amino]phenyl]propanoic acid has a molecular weight of 258.28 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-aminopyrimidin-5-yl)amino]phenyl]propanoic acid is sourced from PubChem (CID 115055282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).