3-(4,6-dimethoxypyrimidin-2-yl)propanoic acid

C9H12N2O4 — CID 2736220

IUPAC3-(4,6-dimethoxypyrimidin-2-yl)propanoic acid
SMILESCOc1cc(OC)nc(CCC(=O)O)n1
InChIInChI=1S/C9H12N2O4/c1-14-7-5-8(15-2)11-6(10-7)3-4-9(12)13/h5H,3-4H2,1-2H3,(H,12,13)
InChIKeySDYFADHIGDAJDG-UHFFFAOYSA-N
MW212.21 g/mol
LogP0.51
Rot. Bonds5

About 3-(4,6-dimethoxypyrimidin-2-yl)propanoic acid

3-(4,6-dimethoxypyrimidin-2-yl)propanoic acid (PubChem CID 2736220) has the molecular formula C9H12N2O4 and a molecular weight of 212.21 g/mol. Its IUPAC name is 3-(4,6-dimethoxypyrimidin-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(4,6-dimethoxypyrimidin-2-yl)propanoic acid
PubChem CID2736220
Molecular FormulaC9H12N2O4
Molecular Weight212.21 g/mol
Exact Mass212.08
IUPAC Name3-(4,6-dimethoxypyrimidin-2-yl)propanoic acid
SMILESCOc1cc(OC)nc(CCC(=O)O)n1
InChIInChI=1S/C9H12N2O4/c1-14-7-5-8(15-2)11-6(10-7)3-4-9(12)13/h5H,3-4H2,1-2H3,(H,12,13)
InChIKeySDYFADHIGDAJDG-UHFFFAOYSA-N
XLogP0.51
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethoxypyrimidin-2-yl)propanoic acid?
The IUPAC name of 3-(4,6-dimethoxypyrimidin-2-yl)propanoic acid (CID 2736220) is 3-(4,6-dimethoxypyrimidin-2-yl)propanoic acid.
What is the SMILES notation for 3-(4,6-dimethoxypyrimidin-2-yl)propanoic acid?
The canonical SMILES for 3-(4,6-dimethoxypyrimidin-2-yl)propanoic acid is COc1cc(OC)nc(CCC(=O)O)n1.
What is the InChIKey of 3-(4,6-dimethoxypyrimidin-2-yl)propanoic acid?
The InChIKey is SDYFADHIGDAJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-14-7-5-8(15-2)11-6(10-7)3-4-9(12)13/h5H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 3-(4,6-dimethoxypyrimidin-2-yl)propanoic acid?
3-(4,6-dimethoxypyrimidin-2-yl)propanoic acid has a molecular weight of 212.21 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethoxypyrimidin-2-yl)propanoic acid is sourced from PubChem (CID 2736220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).