4-[(6-ethoxy-2-methylpyrimidin-4-yl)-methylamino]butanoic acid

C12H19N3O3 — CID 66331682

IUPAC4-[(6-ethoxy-2-methylpyrimidin-4-yl)-methylamino]butanoic acid
SMILESCCOc1cc(N(C)CCCC(=O)O)nc(C)n1
InChIInChI=1S/C12H19N3O3/c1-4-18-11-8-10(13-9(2)14-11)15(3)7-5-6-12(16)17/h8H,4-7H2,1-3H3,(H,16,17)
InChIKeyXWXYSGGBQOFGLU-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.48
Rot. Bonds7

About 4-[(6-ethoxy-2-methylpyrimidin-4-yl)-methylamino]butanoic acid

4-[(6-ethoxy-2-methylpyrimidin-4-yl)-methylamino]butanoic acid (PubChem CID 66331682) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-[(6-ethoxy-2-methylpyrimidin-4-yl)-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(6-ethoxy-2-methylpyrimidin-4-yl)-methylamino]butanoic acid
PubChem CID66331682
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name4-[(6-ethoxy-2-methylpyrimidin-4-yl)-methylamino]butanoic acid
SMILESCCOc1cc(N(C)CCCC(=O)O)nc(C)n1
InChIInChI=1S/C12H19N3O3/c1-4-18-11-8-10(13-9(2)14-11)15(3)7-5-6-12(16)17/h8H,4-7H2,1-3H3,(H,16,17)
InChIKeyXWXYSGGBQOFGLU-UHFFFAOYSA-N
XLogP1.48
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-ethoxy-2-methylpyrimidin-4-yl)-methylamino]butanoic acid?
The IUPAC name of 4-[(6-ethoxy-2-methylpyrimidin-4-yl)-methylamino]butanoic acid (CID 66331682) is 4-[(6-ethoxy-2-methylpyrimidin-4-yl)-methylamino]butanoic acid.
What is the SMILES notation for 4-[(6-ethoxy-2-methylpyrimidin-4-yl)-methylamino]butanoic acid?
The canonical SMILES for 4-[(6-ethoxy-2-methylpyrimidin-4-yl)-methylamino]butanoic acid is CCOc1cc(N(C)CCCC(=O)O)nc(C)n1.
What is the InChIKey of 4-[(6-ethoxy-2-methylpyrimidin-4-yl)-methylamino]butanoic acid?
The InChIKey is XWXYSGGBQOFGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-4-18-11-8-10(13-9(2)14-11)15(3)7-5-6-12(16)17/h8H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 4-[(6-ethoxy-2-methylpyrimidin-4-yl)-methylamino]butanoic acid?
4-[(6-ethoxy-2-methylpyrimidin-4-yl)-methylamino]butanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-ethoxy-2-methylpyrimidin-4-yl)-methylamino]butanoic acid is sourced from PubChem (CID 66331682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).