3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]propanoic acid

C13H12FN3O2 — CID 82484902

IUPAC3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]propanoic acid
SMILESO=C(O)CCNc1cc(-c2ccc(F)cc2)ncn1
InChIInChI=1S/C13H12FN3O2/c14-10-3-1-9(2-4-10)11-7-12(17-8-16-11)15-6-5-13(18)19/h1-4,7-8H,5-6H2,(H,18,19)(H,15,16,17)
InChIKeyPPQLHHFTVAHIEX-UHFFFAOYSA-N
MW261.26 g/mol
LogP2.17
Rot. Bonds5

About 3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]propanoic acid

3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]propanoic acid (PubChem CID 82484902) has the molecular formula C13H12FN3O2 and a molecular weight of 261.26 g/mol. Its IUPAC name is 3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]propanoic acid
PubChem CID82484902
Molecular FormulaC13H12FN3O2
Molecular Weight261.26 g/mol
Exact Mass261.09
IUPAC Name3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]propanoic acid
SMILESO=C(O)CCNc1cc(-c2ccc(F)cc2)ncn1
InChIInChI=1S/C13H12FN3O2/c14-10-3-1-9(2-4-10)11-7-12(17-8-16-11)15-6-5-13(18)19/h1-4,7-8H,5-6H2,(H,18,19)(H,15,16,17)
InChIKeyPPQLHHFTVAHIEX-UHFFFAOYSA-N
XLogP2.17
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[6-(4-fluorophenyl)pyridazin-3-yl]amino]propanoic acid
CID 82090396
4-[[6-(furan-3-yl)pyrimidin-4-yl]amino]butanoic acid
CID 126848508
2-[[6-(2,5-difluorophenyl)pyrimidin-4-yl]amino]acetic acid
CID 82486546
4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-propylbenzamide
CID 50783837
ethane;2-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]-1-[(3S)-3-methylmorpholin-4-yl]ethanone
CID 178126698
N-[3-[[6-(3-fluoro-4-methylphenyl)pyrimidin-4-yl]amino]propyl]acetamide
CID 160567030
N'-[6-(4-methylphenyl)pyrimidin-4-yl]ethane-1,2-diamine
CID 82473894
4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]-N,N-dipropylbenzamide
CID 50783882
2-[[6-(3-fluoro-5-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethanol
CID 163860499
2-fluoro-4-[6-[[(2R)-2-hydroxy-2-phenylethyl]amino]pyrimidin-4-yl]phenol
CID 143851546
3-[[6-(oxolan-2-yl)pyrimidin-4-yl]amino]propanoic acid
CID 126848795
4-fluoro-N-[2-[(6-methylpyrimidin-4-yl)amino]ethyl]benzamide
CID 133298596

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]propanoic acid?
The IUPAC name of 3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]propanoic acid (CID 82484902) is 3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]propanoic acid?
The canonical SMILES for 3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]propanoic acid is O=C(O)CCNc1cc(-c2ccc(F)cc2)ncn1.
What is the InChIKey of 3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]propanoic acid?
The InChIKey is PPQLHHFTVAHIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2/c14-10-3-1-9(2-4-10)11-7-12(17-8-16-11)15-6-5-13(18)19/h1-4,7-8H,5-6H2,(H,18,19)(H,15,16,17).
What are the key properties of 3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]propanoic acid?
3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 261.26 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 82484902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).