3-[2-(2-methoxypropan-2-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid

C13H20N2O3 — CID 79197591

IUPAC3-[2-(2-methoxypropan-2-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid
SMILESCOC(C)(C)c1nc(C)c(CCC(=O)O)c(C)n1
InChIInChI=1S/C13H20N2O3/c1-8-10(6-7-11(16)17)9(2)15-12(14-8)13(3,4)18-5/h6-7H2,1-5H3,(H,16,17)
InChIKeyHISCZNVOJSAELL-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.99
Rot. Bonds5

About 3-[2-(2-methoxypropan-2-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid

3-[2-(2-methoxypropan-2-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid (PubChem CID 79197591) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-[2-(2-methoxypropan-2-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-methoxypropan-2-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid
PubChem CID79197591
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name3-[2-(2-methoxypropan-2-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid
SMILESCOC(C)(C)c1nc(C)c(CCC(=O)O)c(C)n1
InChIInChI=1S/C13H20N2O3/c1-8-10(6-7-11(16)17)9(2)15-12(14-8)13(3,4)18-5/h6-7H2,1-5H3,(H,16,17)
InChIKeyHISCZNVOJSAELL-UHFFFAOYSA-N
XLogP1.99
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methoxypropan-2-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid?
The IUPAC name of 3-[2-(2-methoxypropan-2-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid (CID 79197591) is 3-[2-(2-methoxypropan-2-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-(2-methoxypropan-2-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid?
The canonical SMILES for 3-[2-(2-methoxypropan-2-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid is COC(C)(C)c1nc(C)c(CCC(=O)O)c(C)n1.
What is the InChIKey of 3-[2-(2-methoxypropan-2-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid?
The InChIKey is HISCZNVOJSAELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-8-10(6-7-11(16)17)9(2)15-12(14-8)13(3,4)18-5/h6-7H2,1-5H3,(H,16,17).
What are the key properties of 3-[2-(2-methoxypropan-2-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid?
3-[2-(2-methoxypropan-2-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid has a molecular weight of 252.31 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methoxypropan-2-yl)-4,6-dimethylpyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 79197591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).