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

C13H20N2O3 — CID 65092297

IUPAC2-[2-(3-methoxypropyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid
SMILESCOCCCc1nc(C)c(C(C)C(=O)O)c(C)n1
InChIInChI=1S/C13H20N2O3/c1-8(13(16)17)12-9(2)14-11(15-10(12)3)6-5-7-18-4/h8H,5-7H2,1-4H3,(H,16,17)
InChIKeyDLBXBDVAACMQPM-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.86
Rot. Bonds6

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

2-[2-(3-methoxypropyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid (PubChem CID 65092297) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-[2-(3-methoxypropyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-(3-methoxypropyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid
PubChem CID65092297
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-[2-(3-methoxypropyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid
SMILESCOCCCc1nc(C)c(C(C)C(=O)O)c(C)n1
InChIInChI=1S/C13H20N2O3/c1-8(13(16)17)12-9(2)14-11(15-10(12)3)6-5-7-18-4/h8H,5-7H2,1-4H3,(H,16,17)
InChIKeyDLBXBDVAACMQPM-UHFFFAOYSA-N
XLogP1.86
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxypropyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid?
The IUPAC name of 2-[2-(3-methoxypropyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid (CID 65092297) is 2-[2-(3-methoxypropyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 2-[2-(3-methoxypropyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid?
The canonical SMILES for 2-[2-(3-methoxypropyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid is COCCCc1nc(C)c(C(C)C(=O)O)c(C)n1.
What is the InChIKey of 2-[2-(3-methoxypropyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid?
The InChIKey is DLBXBDVAACMQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-8(13(16)17)12-9(2)14-11(15-10(12)3)6-5-7-18-4/h8H,5-7H2,1-4H3,(H,16,17).
What are the key properties of 2-[2-(3-methoxypropyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid?
2-[2-(3-methoxypropyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid has a molecular weight of 252.31 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxypropyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 65092297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).