3-[(2,6-dimethylpyrimidin-4-yl)-ethylamino]butanoic acid

C12H19N3O2 — CID 62826912

IUPAC3-[(2,6-dimethylpyrimidin-4-yl)-ethylamino]butanoic acid
SMILESCCN(c1cc(C)nc(C)n1)C(C)CC(=O)O
InChIInChI=1S/C12H19N3O2/c1-5-15(9(3)7-12(16)17)11-6-8(2)13-10(4)14-11/h6,9H,5,7H2,1-4H3,(H,16,17)
InChIKeyRELBCULIARLOKV-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.78
Rot. Bonds5

About 3-[(2,6-dimethylpyrimidin-4-yl)-ethylamino]butanoic acid

3-[(2,6-dimethylpyrimidin-4-yl)-ethylamino]butanoic acid (PubChem CID 62826912) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-[(2,6-dimethylpyrimidin-4-yl)-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[(2,6-dimethylpyrimidin-4-yl)-ethylamino]butanoic acid
PubChem CID62826912
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name3-[(2,6-dimethylpyrimidin-4-yl)-ethylamino]butanoic acid
SMILESCCN(c1cc(C)nc(C)n1)C(C)CC(=O)O
InChIInChI=1S/C12H19N3O2/c1-5-15(9(3)7-12(16)17)11-6-8(2)13-10(4)14-11/h6,9H,5,7H2,1-4H3,(H,16,17)
InChIKeyRELBCULIARLOKV-UHFFFAOYSA-N
XLogP1.78
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dimethylpyrimidin-4-yl)-ethylamino]butanoic acid?
The IUPAC name of 3-[(2,6-dimethylpyrimidin-4-yl)-ethylamino]butanoic acid (CID 62826912) is 3-[(2,6-dimethylpyrimidin-4-yl)-ethylamino]butanoic acid.
What is the SMILES notation for 3-[(2,6-dimethylpyrimidin-4-yl)-ethylamino]butanoic acid?
The canonical SMILES for 3-[(2,6-dimethylpyrimidin-4-yl)-ethylamino]butanoic acid is CCN(c1cc(C)nc(C)n1)C(C)CC(=O)O.
What is the InChIKey of 3-[(2,6-dimethylpyrimidin-4-yl)-ethylamino]butanoic acid?
The InChIKey is RELBCULIARLOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-5-15(9(3)7-12(16)17)11-6-8(2)13-10(4)14-11/h6,9H,5,7H2,1-4H3,(H,16,17).
What are the key properties of 3-[(2,6-dimethylpyrimidin-4-yl)-ethylamino]butanoic acid?
3-[(2,6-dimethylpyrimidin-4-yl)-ethylamino]butanoic acid has a molecular weight of 237.30 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dimethylpyrimidin-4-yl)-ethylamino]butanoic acid is sourced from PubChem (CID 62826912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).