3-(5-ethyl-6-oxo-1H-pyrimidin-2-yl)propanoic acid

C9H12N2O3 — CID 84666763

IUPAC3-(5-ethyl-6-oxo-1H-pyrimidin-2-yl)propanoic acid
SMILESCCc1cnc(CCC(=O)O)[nH]c1=O
InChIInChI=1S/C9H12N2O3/c1-2-6-5-10-7(11-9(6)14)3-4-8(12)13/h5H,2-4H2,1H3,(H,12,13)(H,10,11,14)
InChIKeyJWLFEEDUZSDCTD-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.35
Rot. Bonds4

About 3-(5-ethyl-6-oxo-1H-pyrimidin-2-yl)propanoic acid

3-(5-ethyl-6-oxo-1H-pyrimidin-2-yl)propanoic acid (PubChem CID 84666763) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 3-(5-ethyl-6-oxo-1H-pyrimidin-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-ethyl-6-oxo-1H-pyrimidin-2-yl)propanoic acid
PubChem CID84666763
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name3-(5-ethyl-6-oxo-1H-pyrimidin-2-yl)propanoic acid
SMILESCCc1cnc(CCC(=O)O)[nH]c1=O
InChIInChI=1S/C9H12N2O3/c1-2-6-5-10-7(11-9(6)14)3-4-8(12)13/h5H,2-4H2,1H3,(H,12,13)(H,10,11,14)
InChIKeyJWLFEEDUZSDCTD-UHFFFAOYSA-N
XLogP0.35
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyl-6-oxo-1H-pyrimidin-2-yl)propanoic acid?
The IUPAC name of 3-(5-ethyl-6-oxo-1H-pyrimidin-2-yl)propanoic acid (CID 84666763) is 3-(5-ethyl-6-oxo-1H-pyrimidin-2-yl)propanoic acid.
What is the SMILES notation for 3-(5-ethyl-6-oxo-1H-pyrimidin-2-yl)propanoic acid?
The canonical SMILES for 3-(5-ethyl-6-oxo-1H-pyrimidin-2-yl)propanoic acid is CCc1cnc(CCC(=O)O)[nH]c1=O.
What is the InChIKey of 3-(5-ethyl-6-oxo-1H-pyrimidin-2-yl)propanoic acid?
The InChIKey is JWLFEEDUZSDCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-2-6-5-10-7(11-9(6)14)3-4-8(12)13/h5H,2-4H2,1H3,(H,12,13)(H,10,11,14).
What are the key properties of 3-(5-ethyl-6-oxo-1H-pyrimidin-2-yl)propanoic acid?
3-(5-ethyl-6-oxo-1H-pyrimidin-2-yl)propanoic acid has a molecular weight of 196.21 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyl-6-oxo-1H-pyrimidin-2-yl)propanoic acid is sourced from PubChem (CID 84666763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).