3-[(4-fluoro-6-oxo-1H-pyrimidin-2-yl)amino]propanoic acid

C7H8FN3O3 — CID 135491956

IUPAC3-[(4-fluoro-6-oxo-1H-pyrimidin-2-yl)amino]propanoic acid
SMILESO=C(O)CCNc1nc(F)cc(=O)[nH]1
InChIInChI=1S/C7H8FN3O3/c8-4-3-5(12)11-7(10-4)9-2-1-6(13)14/h3H,1-2H2,(H,13,14)(H2,9,10,11,12)
InChIKeyICUARCWUWMBMIO-UHFFFAOYSA-N
MW201.16 g/mol
LogP-0.20
Rot. Bonds4

About 3-[(4-fluoro-6-oxo-1H-pyrimidin-2-yl)amino]propanoic acid

3-[(4-fluoro-6-oxo-1H-pyrimidin-2-yl)amino]propanoic acid (PubChem CID 135491956) has the molecular formula C7H8FN3O3 and a molecular weight of 201.16 g/mol. Its IUPAC name is 3-[(4-fluoro-6-oxo-1H-pyrimidin-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(4-fluoro-6-oxo-1H-pyrimidin-2-yl)amino]propanoic acid
PubChem CID135491956
Molecular FormulaC7H8FN3O3
Molecular Weight201.16 g/mol
Exact Mass201.05
IUPAC Name3-[(4-fluoro-6-oxo-1H-pyrimidin-2-yl)amino]propanoic acid
SMILESO=C(O)CCNc1nc(F)cc(=O)[nH]1
InChIInChI=1S/C7H8FN3O3/c8-4-3-5(12)11-7(10-4)9-2-1-6(13)14/h3H,1-2H2,(H,13,14)(H2,9,10,11,12)
InChIKeyICUARCWUWMBMIO-UHFFFAOYSA-N
XLogP-0.20
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.16
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Fluoro-6-oxo-1,6-dihydro-pyrimidin-2-ylamino)-propionic acid
CID 135403532
3-[(4-fluoro-6-oxo-1H-pyrimidin-2-yl)amino]propanoate
CID 135491955
(2S)-2-[(4-fluoro-6-oxo-1H-pyrimidin-2-yl)amino]propanoic acid
CID 135674882
(2R)-2-[(4-fluoro-6-oxo-1H-pyrimidin-2-yl)amino]propanoic acid
CID 135674884
4-[(4-fluoro-6-oxo-1H-pyrimidin-2-yl)amino]butanoic acid
CID 135721712
3-[(4-fluoro-5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]propanoic acid
CID 135721714
3-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]amino]propanoic acid
CID 136350761
3-[methyl-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]amino]propanoic acid
CID 136350766
2,2-difluoro-3-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
CID 137257541
3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]propanoic acid
CID 135778559
3-[(6-oxo-1H-pyrimidin-2-yl)amino]propanoic acid
CID 129925769
3-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136958370

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-6-oxo-1H-pyrimidin-2-yl)amino]propanoic acid?
The IUPAC name of 3-[(4-fluoro-6-oxo-1H-pyrimidin-2-yl)amino]propanoic acid (CID 135491956) is 3-[(4-fluoro-6-oxo-1H-pyrimidin-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(4-fluoro-6-oxo-1H-pyrimidin-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[(4-fluoro-6-oxo-1H-pyrimidin-2-yl)amino]propanoic acid is O=C(O)CCNc1nc(F)cc(=O)[nH]1.
What is the InChIKey of 3-[(4-fluoro-6-oxo-1H-pyrimidin-2-yl)amino]propanoic acid?
The InChIKey is ICUARCWUWMBMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8FN3O3/c8-4-3-5(12)11-7(10-4)9-2-1-6(13)14/h3H,1-2H2,(H,13,14)(H2,9,10,11,12).
What are the key properties of 3-[(4-fluoro-6-oxo-1H-pyrimidin-2-yl)amino]propanoic acid?
3-[(4-fluoro-6-oxo-1H-pyrimidin-2-yl)amino]propanoic acid has a molecular weight of 201.16 g/mol, XLogP of -0.20, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoro-6-oxo-1H-pyrimidin-2-yl)amino]propanoic acid is sourced from PubChem (CID 135491956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).