2-(2-oxo-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-yl)propanoic acid

C10H12N2O4 — CID 83859012

IUPAC2-(2-oxo-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-yl)propanoic acid
SMILESCC(C(=O)O)c1nc(=O)[nH]c2c1COCC2
InChIInChI=1S/C10H12N2O4/c1-5(9(13)14)8-6-4-16-3-2-7(6)11-10(15)12-8/h5H,2-4H2,1H3,(H,13,14)(H,11,12,15)
InChIKeyATNJTTDTHCLMOJ-UHFFFAOYSA-N
MW224.22 g/mol
LogP0.03
Rot. Bonds2

About 2-(2-oxo-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-yl)propanoic acid

2-(2-oxo-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-yl)propanoic acid (PubChem CID 83859012) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is 2-(2-oxo-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-yl)propanoic acid.

Molecular Properties

Compound Name2-(2-oxo-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-yl)propanoic acid
PubChem CID83859012
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Name2-(2-oxo-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-yl)propanoic acid
SMILESCC(C(=O)O)c1nc(=O)[nH]c2c1COCC2
InChIInChI=1S/C10H12N2O4/c1-5(9(13)14)8-6-4-16-3-2-7(6)11-10(15)12-8/h5H,2-4H2,1H3,(H,13,14)(H,11,12,15)
InChIKeyATNJTTDTHCLMOJ-UHFFFAOYSA-N
XLogP0.03
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-yl)propanoic acid?
The IUPAC name of 2-(2-oxo-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-yl)propanoic acid (CID 83859012) is 2-(2-oxo-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-yl)propanoic acid.
What is the SMILES notation for 2-(2-oxo-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-yl)propanoic acid?
The canonical SMILES for 2-(2-oxo-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-yl)propanoic acid is CC(C(=O)O)c1nc(=O)[nH]c2c1COCC2.
What is the InChIKey of 2-(2-oxo-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-yl)propanoic acid?
The InChIKey is ATNJTTDTHCLMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-5(9(13)14)8-6-4-16-3-2-7(6)11-10(15)12-8/h5H,2-4H2,1H3,(H,13,14)(H,11,12,15).
What are the key properties of 2-(2-oxo-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-yl)propanoic acid?
2-(2-oxo-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-yl)propanoic acid has a molecular weight of 224.22 g/mol, XLogP of 0.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-yl)propanoic acid is sourced from PubChem (CID 83859012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).