3-(6-oxo-1H-pyrimidin-2-yl)propanoic acid

C7H8N2O3 — CID 82468024

IUPAC3-(6-oxo-1H-pyrimidin-2-yl)propanoic acid
SMILESO=C(O)CCc1nccc(=O)[nH]1
InChIInChI=1S/C7H8N2O3/c10-6-3-4-8-5(9-6)1-2-7(11)12/h3-4H,1-2H2,(H,11,12)(H,8,9,10)
InChIKeyGEOQCDQIOZFTOZ-UHFFFAOYSA-N
MW168.15 g/mol
LogP-0.21
Rot. Bonds3

About 3-(6-oxo-1H-pyrimidin-2-yl)propanoic acid

3-(6-oxo-1H-pyrimidin-2-yl)propanoic acid (PubChem CID 82468024) has the molecular formula C7H8N2O3 and a molecular weight of 168.15 g/mol. Its IUPAC name is 3-(6-oxo-1H-pyrimidin-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-oxo-1H-pyrimidin-2-yl)propanoic acid
PubChem CID82468024
Molecular FormulaC7H8N2O3
Molecular Weight168.15 g/mol
Exact Mass168.05
IUPAC Name3-(6-oxo-1H-pyrimidin-2-yl)propanoic acid
SMILESO=C(O)CCc1nccc(=O)[nH]1
InChIInChI=1S/C7H8N2O3/c10-6-3-4-8-5(9-6)1-2-7(11)12/h3-4H,1-2H2,(H,11,12)(H,8,9,10)
InChIKeyGEOQCDQIOZFTOZ-UHFFFAOYSA-N
XLogP-0.21
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-Amino-3-(4-hydroxypyrimidin-2-yl)propanoic acid dihydrochloride
CID 138039928
2-Amino-3-(4-hydroxypyrimidin-2-yl)propanoic acid
CID 22326325
(6-Oxo-1,6-dihydropyrimidin-2-yl)acetic acid
CID 12420733
ethyl 3-(6-oxo-1H-pyrimidin-2-yl)propanoate
CID 20213331
2-amino-3-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)propanoic acid
CID 260351
(2S)-2-amino-3-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)propanoic acid
CID 57367788
4-(6-oxo-1H-pyrimidin-2-yl)butanoic acid
CID 82468379
3-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)propanoic acid
CID 82468456
2-(6-oxo-1H-pyrimidin-2-yl)propanoic acid
CID 84652927
3-(5-methyl-6-oxo-1H-pyrimidin-2-yl)propanoic acid
CID 84658319
3-(5-ethyl-6-oxo-1H-pyrimidin-2-yl)propanoic acid
CID 84666763
2-(6-oxo-1H-pyrimidin-2-yl)butanoic acid
CID 133639575

Frequently Asked Questions

What is the IUPAC name of 3-(6-oxo-1H-pyrimidin-2-yl)propanoic acid?
The IUPAC name of 3-(6-oxo-1H-pyrimidin-2-yl)propanoic acid (CID 82468024) is 3-(6-oxo-1H-pyrimidin-2-yl)propanoic acid.
What is the SMILES notation for 3-(6-oxo-1H-pyrimidin-2-yl)propanoic acid?
The canonical SMILES for 3-(6-oxo-1H-pyrimidin-2-yl)propanoic acid is O=C(O)CCc1nccc(=O)[nH]1.
What is the InChIKey of 3-(6-oxo-1H-pyrimidin-2-yl)propanoic acid?
The InChIKey is GEOQCDQIOZFTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3/c10-6-3-4-8-5(9-6)1-2-7(11)12/h3-4H,1-2H2,(H,11,12)(H,8,9,10).
What are the key properties of 3-(6-oxo-1H-pyrimidin-2-yl)propanoic acid?
3-(6-oxo-1H-pyrimidin-2-yl)propanoic acid has a molecular weight of 168.15 g/mol, XLogP of -0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-oxo-1H-pyrimidin-2-yl)propanoic acid is sourced from PubChem (CID 82468024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).